5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide

C24H33N3O3S — CID 26397027

About 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide

5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 26397027) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 26397027
• Molecular Formula: C24H33N3O3S
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.22
• IUPAC Name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide
• SMILES: CC(C)Cn1cc(C(=O)N[C@H](C)Cc2ccsc2)c(=O)c(C(=O)N2CCCCCC2)c1
• InChI: InChI=1S/C24H33N3O3S/c1-17(2)13-26-14-20(23(29)25-18(3)12-19-8-11-31-16-19)22(28)21(15-26)24(30)27-9-6-4-5-7-10-27/h8,11,14-18H,4-7,9-10,12-13H2,1-3H3,(H,25,29)/t18-/m1/s1
• InChIKey: BAEVEHFDJMNBGO-GOSISDBHSA-N
• XLogP: 3.94
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide (CID 26397027) is 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide is CC(C)Cn1cc(C(=O)N[C@H](C)Cc2ccsc2)c(=O)c(C(=O)N2CCCCCC2)c1.

What is the InChIKey of 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide?

The InChIKey is BAEVEHFDJMNBGO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-17(2)13-26-14-20(23(29)25-18(3)12-19-8-11-31-16-19)22(28)21(15-26)24(30)27-9-6-4-5-7-10-27/h8,11,14-18H,4-7,9-10,12-13H2,1-3H3,(H,25,29)/t18-/m1/s1.

What are the key properties of 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide?

5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 443.61 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 26397027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).