3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide

C24H21FN2O2S — CID 53095106

IUPAC3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
SMILESCCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C)c(F)c3)ccc21
InChIInChI=1S/C24H21FN2O2S/c1-3-12-27-20-11-10-17(26-23(28)16-9-8-15(2)19(25)13-16)14-22(20)30-21-7-5-4-6-18(21)24(27)29/h4-11,13-14H,3,12H2,1-2H3,(H,26,28)
InChIKeyPFNBXHLMUSOMDZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.91
Rot. Bonds4

About 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide

3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide (PubChem CID 53095106) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
PubChem CID53095106
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
SMILESCCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C)c(F)c3)ccc21
InChIInChI=1S/C24H21FN2O2S/c1-3-12-27-20-11-10-17(26-23(28)16-9-8-15(2)19(25)13-16)14-22(20)30-21-7-5-4-6-18(21)24(27)29/h4-11,13-14H,3,12H2,1-2H3,(H,26,28)
InChIKeyPFNBXHLMUSOMDZ-UHFFFAOYSA-N
XLogP5.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
2-(benzenesulfonamido)-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)acetamide
CID 53095095
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-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 172627320
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 46365573
N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 95056166
N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide
CID 172627434

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide (CID 53095106) is 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide is CCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C)c(F)c3)ccc21.
What is the InChIKey of 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The InChIKey is PFNBXHLMUSOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-3-12-27-20-11-10-17(26-23(28)16-9-8-15(2)19(25)13-16)14-22(20)30-21-7-5-4-6-18(21)24(27)29/h4-11,13-14H,3,12H2,1-2H3,(H,26,28).
What are the key properties of 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide?
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide has a molecular weight of 420.51 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide is sourced from PubChem (CID 53095106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).