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

C25H24N2O2S — CID 4289992

IUPAC5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C25H24N2O2S/c1-3-13-26-24(28)19-11-12-23-21(15-19)27(16-18-8-6-7-17(2)14-18)25(29)20-9-4-5-10-22(20)30-23/h4-12,14-15H,3,13,16H2,1-2H3,(H,26,28)
InChIKeyRETFIUABVCJFKV-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.45
Rot. Bonds5

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

5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4289992) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4289992
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C25H24N2O2S/c1-3-13-26-24(28)19-11-12-23-21(15-19)27(16-18-8-6-7-17(2)14-18)25(29)20-9-4-5-10-22(20)30-23/h4-12,14-15H,3,13,16H2,1-2H3,(H,26,28)
InChIKeyRETFIUABVCJFKV-UHFFFAOYSA-N
XLogP5.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4289992) is 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RETFIUABVCJFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-3-13-26-24(28)19-11-12-23-21(15-19)27(16-18-8-6-7-17(2)14-18)25(29)20-9-4-5-10-22(20)30-23/h4-12,14-15H,3,13,16H2,1-2H3,(H,26,28).
What are the key properties of 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-6-oxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4289992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).