11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

C24H22N4O2S2 — CID 45253140

IUPAC11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cnc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2ccsc2)C3)[nH]1
InChIInChI=1S/C24H22N4O2S2/c1-14-11-25-22(27-14)12-26-24(30)23-18-10-21(16-7-8-31-13-16)32-20-6-4-3-5-17(20)28(18)15(2)9-19(23)29/h3-9,11,13,21H,10,12H2,1-2H3,(H,25,27)(H,26,30)
InChIKeyGKEDVIUEVXOLPX-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.56
Rot. Bonds4

About 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 45253140) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID45253140
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC Name11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cnc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2ccsc2)C3)[nH]1
InChIInChI=1S/C24H22N4O2S2/c1-14-11-25-22(27-14)12-26-24(30)23-18-10-21(16-7-8-31-13-16)32-20-6-4-3-5-17(20)28(18)15(2)9-19(23)29/h3-9,11,13,21H,10,12H2,1-2H3,(H,25,27)(H,26,30)
InChIKeyGKEDVIUEVXOLPX-UHFFFAOYSA-N
XLogP4.56
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-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 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 45253140) is 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.
What is the SMILES notation for 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is Cc1cnc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2ccsc2)C3)[nH]1.
What is the InChIKey of 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is GKEDVIUEVXOLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-14-11-25-22(27-14)12-26-24(30)23-18-10-21(16-7-8-31-13-16)32-20-6-4-3-5-17(20)28(18)15(2)9-19(23)29/h3-9,11,13,21H,10,12H2,1-2H3,(H,25,27)(H,26,30).
What are the key properties of 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 45253140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).