2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide

C21H30N4O2S — CID 47041493

About 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide (PubChem CID 47041493) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide
• PubChem CID: 47041493
• Molecular Formula: C21H30N4O2S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.21
• IUPAC Name: 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide
• SMILES: Cc1cc(CSc2ncccc2C(=O)NCCCCN2CCCC(C)C2)no1
• InChI: InChI=1S/C21H30N4O2S/c1-16-7-6-12-25(14-16)11-4-3-9-22-20(26)19-8-5-10-23-21(19)28-15-18-13-17(2)27-24-18/h5,8,10,13,16H,3-4,6-7,9,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: KUOCNCOUOVNCKA-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide?

The IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide (CID 47041493) is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide is Cc1cc(CSc2ncccc2C(=O)NCCCCN2CCCC(C)C2)no1.

What is the InChIKey of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide?

The InChIKey is KUOCNCOUOVNCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-16-7-6-12-25(14-16)11-4-3-9-22-20(26)19-8-5-10-23-21(19)28-15-18-13-17(2)27-24-18/h5,8,10,13,16H,3-4,6-7,9,11-12,14-15H2,1-2H3,(H,22,26).

What are the key properties of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide?

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide is sourced from PubChem (CID 47041493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).