2-Piperazin-1-yl-1,3-benzothiazole - CAS 55745-83-0

Catalog:	BB029159
Product Name:	2-Piperazin-1-yl-1,3-benzothiazole
CAS:	55745-83-0
Synonyms:	2-piperazin-1-yl-1,3-benzothiazole

Technical Data

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Computed Properties

IUPAC Name:	2-piperazin-1-yl-1,3-benzothiazole
Description:	2-Piperazin-1-yl-1,3-benzothiazole (CAS# 55745-83-0) is a useful compound in the study of 1,8-Naphthyridone derivatives as potential inhibitor of HIV-1 replication.
Molecular Weight:	219.31
Molecular Formula:	C11H13N3S
Canonical SMILES:	C1CN(CCN1)C2=NC3=CC=CC=C3S2
InChI:	InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
InChI Key:	LLQMZXMBCQNMJV-UHFFFAOYSA-N
Boiling Point:	370.5 °C at 760 mmHg
Density:	1.256 g/cm³
Appearance:	Solid
MDL:	MFCD01417996
LogP:	2.09970

Publication Number	Title	Priority Date
WO-2020198526-A2	Small molecule modulators of pank	20190327
EP-3645531-A1	Thiazole compounds useful as prmt5 inhibitors	20170629
US-2020123147-A1	Thiazole compounds useful as prmt5 inhibitors	20170629
WO-2019002074-A1	THIAZOLE COMPOUNDS USEFUL AS INHIBITORS OF PRMT5	20170629
US-10221168-B1	Small-compound enhancers for functional O-mannosylation of alpha-dystroglycan, and uses thereof	20150218

PMID	Publication Date	Title	Journal
21699718	20110623	Semantic inference using chemogenomics data for drug discovery	BMC bioinformatics
16506293	20061001	A structure-activity relationship study of compounds with antihistamine activity	Biomedical chromatography : BMC

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Related Functional Groups

Benzoxazole/Benzothiazole

[1225716-41-5]
1-(5-Benzoxazolyl)ethanone
[6481-01-2]
2,5,7-Trichlorobenzoxazole
[329222-92-6]
Propyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
[105314-08-7]
2-Aminobenzothiazole-5-carbonitrile
[221347-71-3]
5-Fluorobenzoxazole
[1341040-15-0]
1,2-Benzisothiazole, 6-bromo-2,3-dihydro-, 1,1-dioxide

Oxazole/Thiazole

[120740-06-9]
[(2-chloro-1,3-thiazol-5-yl)methyl](methyl)amine
[3973-08-8]
4-Thiazolecarboxylic acid
[937598-16-8]
Ethyl 2-[(4-acetylphenyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
[132089-32-8]
Ethyl 2-(4-methylphenyl)-thiazole-4-carboxylate
[6721-80-8]
Ethyl 2-(allylamino)-4-methylthiazole-5-carboxylate
[937598-26-0]
Ethyl 2-(butylamino)-4-(chloromethyl)-1,3-thiazole-5-carboxylate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.0830186
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	219.0830186
Rotatable Bond Count:	1
Topological Polar Surface Area:	56.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1