8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C21H21ClN2OS — CID 15990550

IUPAC8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H21ClN2OS/c1-2-17-16-12-14(22)8-10-19(16)26-20-9-7-13(11-18(20)24-17)21(25)23-15-5-3-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)
InChIKeyOWEBNGHFLBMLRX-UHFFFAOYSA-N
MW384.93 g/mol
LogP6.01
Rot. Bonds3

About 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide

8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990550) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990550
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H21ClN2OS/c1-2-17-16-12-14(22)8-10-19(16)26-20-9-7-13(11-18(20)24-17)21(25)23-15-5-3-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)
InChIKeyOWEBNGHFLBMLRX-UHFFFAOYSA-N
XLogP6.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12b
CID 42617994
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12g
CID 42617996
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990550) is 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OWEBNGHFLBMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-2-17-16-12-14(22)8-10-19(16)26-20-9-7-13(11-18(20)24-17)21(25)23-15-5-3-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25).
What are the key properties of 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 384.93 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).