N-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)-4-(4-(4-fluorophenyl)piperazin-1-yl)butanamide - CAS 103377-41-9

Catalog:	BB058856
Product Name:	N-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)-4-(4-(4-fluorophenyl)piperazin-1-yl)butanamide
CAS:	103377-41-9
Synonyms:	Monatepil; N-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)-4-(4-(4-fluorophenyl)piperazin-1-yl)butanamide; Monatepil [INN]; N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide; (+/-)-N-(6,11-Dihydrodibenzo(b,E)thiepin-11-yl)-4-(p-fluorophenyl)-1-piperazinebutyramide

Technical Data

IUPAC Name:	N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
Description:	N-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)-4-(4-(4-fluorophenyl)piperazin-1-yl)butanamide (CAS# 103377-41-9) is a useful research chemical compound used in the preparation of cyclopropylaminotriazolopyrimidine derivs. for use as P2Y12 receptor modulators.
Molecular Weight:	475.63
Molecular Formula:	C28H30FN3OS
Canonical SMILES:	C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)C5=CC=C(C=C5)F
InChI:	InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)
InChI Key:	WFNRNNUZFPVBSM-UHFFFAOYSA-N
References:	Rao, T., and Zhang, C. PCT Int. Appl. WO 2011017108, 124, (2011).

Complexity:	650
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	475.20936192
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	475.20936192
Rotatable Bond Count:	6
Topological Polar Surface Area:	60.9Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8