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

C25H22N4O2S2 — CID 45165507

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

11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 45165507) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

• Compound Name: 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
• PubChem CID: 45165507
• Molecular Formula: C25H22N4O2S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.12
• IUPAC Name: 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
• SMILES: Cc1cnc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2cccs2)C3)cn1
• InChI: InChI=1S/C25H22N4O2S2/c1-15-12-27-17(13-26-15)14-28-25(31)24-19-11-23(22-8-5-9-32-22)33-21-7-4-3-6-18(21)29(19)16(2)10-20(24)30/h3-10,12-13,23H,11,14H2,1-2H3,(H,28,31)
• InChIKey: CABCFWVQGCURFV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?

The IUPAC name of 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 45165507) is 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

What is the SMILES notation for 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?

The canonical SMILES for 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is Cc1cnc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2cccs2)C3)cn1.

What is the InChIKey of 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?

The InChIKey is CABCFWVQGCURFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-15-12-27-17(13-26-15)14-28-25(31)24-19-11-23(22-8-5-9-32-22)33-21-7-4-3-6-18(21)29(19)16(2)10-20(24)30/h3-10,12-13,23H,11,14H2,1-2H3,(H,28,31).

What are the key properties of 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?

11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 45165507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).