3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide

C25H21N3O3S — CID 172627261

IUPAC3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3cccc(CC#N)c3)ccc21
InChIInChI=1S/C25H21N3O3S/c1-31-14-13-28-21-10-9-19(27-24(29)18-6-4-5-17(15-18)11-12-26)16-23(21)32-22-8-3-2-7-20(22)25(28)30/h2-10,15-16H,11,13-14H2,1H3,(H,27,29)
InChIKeyQWZVEHKTLLRWPB-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.76
Rot. Bonds6

About 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide

3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide (PubChem CID 172627261) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
PubChem CID172627261
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3cccc(CC#N)c3)ccc21
InChIInChI=1S/C25H21N3O3S/c1-31-14-13-28-21-10-9-19(27-24(29)18-6-4-5-17(15-18)11-12-26)16-23(21)32-22-8-3-2-7-20(22)25(28)30/h2-10,15-16H,11,13-14H2,1H3,(H,27,29)
InChIKeyQWZVEHKTLLRWPB-UHFFFAOYSA-N
XLogP4.76
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 172627320
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9260427
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
N-[6-(2-methoxyethyl)-5-oxopyrido[4,3-b][1,5]benzothiazepin-9-yl]furan-3-carboxamide
CID 172627442
N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
CID 172627452
4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 46365573

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide?
The IUPAC name of 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide (CID 172627261) is 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide is COCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3cccc(CC#N)c3)ccc21.
What is the InChIKey of 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide?
The InChIKey is QWZVEHKTLLRWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-31-14-13-28-21-10-9-19(27-24(29)18-6-4-5-17(15-18)11-12-26)16-23(21)32-22-8-3-2-7-20(22)25(28)30/h2-10,15-16H,11,13-14H2,1H3,(H,27,29).
What are the key properties of 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide?
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide has a molecular weight of 443.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide is sourced from PubChem (CID 172627261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).