5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C26H25ClN2O2S — CID 5003589

IUPAC5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C26H25ClN2O2S/c1-17(2)12-13-28-25(30)19-10-11-24-22(15-19)29(16-18-6-5-7-20(27)14-18)26(31)21-8-3-4-9-23(21)32-24/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,30)
InChIKeyWMTTXAOXFBFGMA-UHFFFAOYSA-N
MW465.02 g/mol
LogP6.43
Rot. Bonds6

About 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5003589) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5003589
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C26H25ClN2O2S/c1-17(2)12-13-28-25(30)19-10-11-24-22(15-19)29(16-18-6-5-7-20(27)14-18)26(31)21-8-3-4-9-23(21)32-24/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,30)
InChIKeyWMTTXAOXFBFGMA-UHFFFAOYSA-N
XLogP6.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.43
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
PfG6PDH inhibitor ML304
CID 56639562
Dibenzothiazepine, 12g
CID 42617996
N-(5-chloro-2-(2-((dimethylamino)methyl)phenylthio)phenyl)-4-fluorobenzamide
CID 44580186
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
8-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-10-ethyldibenzo[B,F][1,4]thiazepin-11(10H)-one 5-oxide
CID 16007790
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827
6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
CID 11849156
10-ethyl-N-(4-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007816

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5003589) is 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WMTTXAOXFBFGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-17(2)12-13-28-25(30)19-10-11-24-22(15-19)29(16-18-6-5-7-20(27)14-18)26(31)21-8-3-4-9-23(21)32-24/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,30).
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 465.02 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5003589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).