N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide

C22H24N4O3S — CID 55812815

About N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide

N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide (PubChem CID 55812815) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide
• PubChem CID: 55812815
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide
• SMILES: Cc1cccc(NC(=O)C2CCCN(C(=O)c3ccc4c(c3)NC(=O)CCS4)C2)n1
• InChI: InChI=1S/C22H24N4O3S/c1-14-4-2-6-19(23-14)25-21(28)16-5-3-10-26(13-16)22(29)15-7-8-18-17(12-15)24-20(27)9-11-30-18/h2,4,6-8,12,16H,3,5,9-11,13H2,1H3,(H,24,27)(H,23,25,28)
• InChIKey: FXMKUQOXBANSJG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide?

The IUPAC name of N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide (CID 55812815) is N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide.

What is the SMILES notation for N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide?

The canonical SMILES for N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(C(=O)c3ccc4c(c3)NC(=O)CCS4)C2)n1.

What is the InChIKey of N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide?

The InChIKey is FXMKUQOXBANSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-4-2-6-19(23-14)25-21(28)16-5-3-10-26(13-16)22(29)15-7-8-18-17(12-15)24-20(27)9-11-30-18/h2,4,6-8,12,16H,3,5,9-11,13H2,1H3,(H,24,27)(H,23,25,28).

What are the key properties of N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide?

N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 55812815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).