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

[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1326714-98-0]
4-Bromobenzo[d]isothiazole
[1855907-41-3]
6-(2,2,3,3-Tetrafluoropropoxy)-1,3-benzothiazol-2-amine
[55202-46-5]
5,7-Dichloro-2-methylbenzoxazole
[153403-53-3]
2-Chloro-6-fluorobenzoxazole
[944907-49-7]
6-Bromobenzoxazole-2-methanamine

Oxazole/Thiazole

[120740-06-9]
[(2-chloro-1,3-thiazol-5-yl)methyl](methyl)amine
[16188-30-0]
4-Thiazolemethanamine
[56355-79-4]
Ethyl 2-(2-bromothiazol-4-yl)acetate
[132089-38-4]
Ethyl 2-(3,5-dichlorophenyl)thiazole-4-carboxylate
[866769-73-5]
Ethyl 2-(cyclopropylamino)-4-methylthiazole-5-carboxylate
[135026-49-2]
Ethyl 2-(isopropylamino)-4-(trifluoromethyl)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