4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide

C22H15N3O2S — CID 46365573

IUPAC4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
SMILESCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C22H15N3O2S/c1-25-18-11-10-16(24-21(26)15-8-6-14(13-23)7-9-15)12-20(18)28-19-5-3-2-4-17(19)22(25)27/h2-12H,1H3,(H,24,26)
InChIKeyJQVNZJBHTZXQIP-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.55
Rot. Bonds2

About 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide

4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide (PubChem CID 46365573) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
PubChem CID46365573
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
SMILESCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C22H15N3O2S/c1-25-18-11-10-16(24-21(26)15-8-6-14(13-23)7-9-15)12-20(18)28-19-5-3-2-4-17(19)22(25)27/h2-12H,1H3,(H,24,26)
InChIKeyJQVNZJBHTZXQIP-UHFFFAOYSA-N
XLogP4.55
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide
CID 50808316
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
4-cyano-N-(9H-fluoren-3-yl)benzamide
CID 8699343
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 172627320
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 95056166

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The IUPAC name of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide (CID 46365573) is 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide.
What is the SMILES notation for 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The canonical SMILES for 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide is CN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The InChIKey is JQVNZJBHTZXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-25-18-11-10-16(24-21(26)15-8-6-14(13-23)7-9-15)12-20(18)28-19-5-3-2-4-17(19)22(25)27/h2-12H,1H3,(H,24,26).
What are the key properties of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide has a molecular weight of 385.45 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide is sourced from PubChem (CID 46365573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).