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

C21H16FN3O2S — CID 53173371

IUPACN-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C)c(F)c1
InChIInChI=1S/C21H16FN3O2S/c1-12-5-7-16(15(22)10-12)24-19(26)13-6-8-17-18(11-13)28-20-14(4-3-9-23-20)21(27)25(17)2/h3-11H,1-2H3,(H,24,26)
InChIKeyFTRCBULUVBMHJB-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.52
Rot. Bonds2

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

N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173371) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173371
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC NameN-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C)c(F)c1
InChIInChI=1S/C21H16FN3O2S/c1-12-5-7-16(15(22)10-12)24-19(26)13-6-8-17-18(11-13)28-20-14(4-3-9-23-20)21(27)25(17)2/h3-11H,1-2H3,(H,24,26)
InChIKeyFTRCBULUVBMHJB-UHFFFAOYSA-N
XLogP4.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173406
N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182552
5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid
CID 53212083
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173371) is N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is FTRCBULUVBMHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-12-5-7-16(15(22)10-12)24-19(26)13-6-8-17-18(11-13)28-20-14(4-3-9-23-20)21(27)25(17)2/h3-11H,1-2H3,(H,24,26).
What are the key properties of N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).