6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C21H17N3O2S — CID 53173341

IUPAC6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C)cc1
InChIInChI=1S/C21H17N3O2S/c1-13-5-8-15(9-6-13)23-19(25)14-7-10-17-18(12-14)27-20-16(4-3-11-22-20)21(26)24(17)2/h3-12H,1-2H3,(H,23,25)
InChIKeyIJHNBDFRUHAJDN-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.38
Rot. Bonds2

About 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173341) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173341
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C)cc1
InChIInChI=1S/C21H17N3O2S/c1-13-5-8-15(9-6-13)23-19(25)14-7-10-17-18(12-14)27-20-16(4-3-11-22-20)21(26)24(17)2/h3-12H,1-2H3,(H,23,25)
InChIKeyIJHNBDFRUHAJDN-UHFFFAOYSA-N
XLogP4.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173371
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262
5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid
CID 53212083
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 53182501

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173341) is 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C)cc1.
What is the InChIKey of 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is IJHNBDFRUHAJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-5-8-15(9-6-13)23-19(25)14-7-10-17-18(12-14)27-20-16(4-3-11-22-20)21(26)24(17)2/h3-12H,1-2H3,(H,23,25).
What are the key properties of 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).