N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide

C24H30N4O4S — CID 38149637

About N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide

N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 38149637) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 38149637
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• SMILES: COc1ccc(-c2noc(CN3CCC(C(=O)NCCCSCc4ccco4)CC3)n2)cc1
• InChI: InChI=1S/C24H30N4O4S/c1-30-20-7-5-18(6-8-20)23-26-22(32-27-23)16-28-12-9-19(10-13-28)24(29)25-11-3-15-33-17-21-4-2-14-31-21/h2,4-8,14,19H,3,9-13,15-17H2,1H3,(H,25,29)
• InChIKey: ROYPHBNTZLHKSX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 38149637) is N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is COc1ccc(-c2noc(CN3CCC(C(=O)NCCCSCc4ccco4)CC3)n2)cc1.

What is the InChIKey of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The InChIKey is ROYPHBNTZLHKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-30-20-7-5-18(6-8-20)23-26-22(32-27-23)16-28-12-9-19(10-13-28)24(29)25-11-3-15-33-17-21-4-2-14-31-21/h2,4-8,14,19H,3,9-13,15-17H2,1H3,(H,25,29).

What are the key properties of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38149637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).