N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C22H24N2O2S — CID 118373380

IUPACN-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCC1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C22H24N2O2S/c25-21(23-13-12-15-6-2-1-3-7-15)16-10-11-20-18(14-16)24-22(26)17-8-4-5-9-19(17)27-20/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,23,25)(H,24,26)
InChIKeyHUJYMJICNZHFLE-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.10
Rot. Bonds4

About N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373380) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373380
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC NameN-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCC1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C22H24N2O2S/c25-21(23-13-12-15-6-2-1-3-7-15)16-10-11-20-18(14-16)24-22(26)17-8-4-5-9-19(17)27-20/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,23,25)(H,24,26)
InChIKeyHUJYMJICNZHFLE-UHFFFAOYSA-N
XLogP5.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
CID 118373378
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride
CID 161290050
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885129
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 160999413
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide
CID 144921864
tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
CID 118373611
N-(2-cyclohexylethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712046

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373380) is N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCC1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HUJYMJICNZHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-21(23-13-12-15-6-2-1-3-7-15)16-10-11-20-18(14-16)24-22(26)17-8-4-5-9-19(17)27-20/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,23,25)(H,24,26).
What are the key properties of N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).