5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C21H17N3O3S — CID 57383402

IUPAC5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccn3)cc21
InChIInChI=1S/C21H17N3O3S/c1-24-17-12-14(20(25)23-13-15-6-4-5-11-22-15)9-10-19(17)28(27)18-8-3-2-7-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25)
InChIKeyKFMUKZMTBUYCCZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.77
Rot. Bonds3

About 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383402) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383402
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccn3)cc21
InChIInChI=1S/C21H17N3O3S/c1-24-17-12-14(20(25)23-13-15-6-4-5-11-22-15)9-10-19(17)28(27)18-8-3-2-7-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25)
InChIKeyKFMUKZMTBUYCCZ-UHFFFAOYSA-N
XLogP2.77
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383402) is 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccn3)cc21.
What is the InChIKey of 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KFMUKZMTBUYCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-24-17-12-14(20(25)23-13-15-6-4-5-11-22-15)9-10-19(17)28(27)18-8-3-2-7-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,11-dioxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).