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

C23H20N2O2S — CID 144786176

IUPAC5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1
InChIInChI=1S/C23H20N2O2S/c1-15-7-9-16(10-8-15)14-24-22(26)17-11-12-21-19(13-17)25(2)23(27)18-5-3-4-6-20(18)28-21/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyPPLPTWGRBVWMFG-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.67
Rot. Bonds3

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

5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 144786176) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID144786176
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1
InChIInChI=1S/C23H20N2O2S/c1-15-7-9-16(10-8-15)14-24-22(26)17-11-12-21-19(13-17)25(2)23(27)18-5-3-4-6-20(18)28-21/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyPPLPTWGRBVWMFG-UHFFFAOYSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
N-(furan-2-ylmethyl)-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4668742
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
CID 4062526
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4672367
5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854140
(2Z)-N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250350
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250207
1-methyl-N-[(4-methylphenyl)methyl]-2-oxo-3H-indole-5-carboxamide
CID 52986160

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 144786176) is 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1.
What is the InChIKey of 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is PPLPTWGRBVWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-15-7-9-16(10-8-15)14-24-22(26)17-11-12-21-19(13-17)25(2)23(27)18-5-3-4-6-20(18)28-21/h3-13H,14H2,1-2H3,(H,24,26).
What are the key properties of 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 144786176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).