N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C23H27ClN4O2S2 — CID 43935240

About N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 43935240) has the molecular formula C23H27ClN4O2S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 43935240
• Molecular Formula: C23H27ClN4O2S2
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• SMILES: O=C(NCCCSCc1ccccc1Cl)C1CCCN(Cc2nc(-c3cccs3)no2)C1
• InChI: InChI=1S/C23H27ClN4O2S2/c24-19-8-2-1-6-18(19)16-31-12-5-10-25-23(29)17-7-3-11-28(14-17)15-21-26-22(27-30-21)20-9-4-13-32-20/h1-2,4,6,8-9,13,17H,3,5,7,10-12,14-16H2,(H,25,29)
• InChIKey: RXOOMPYGYVNYOW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 43935240) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is O=C(NCCCSCc1ccccc1Cl)C1CCCN(Cc2nc(-c3cccs3)no2)C1.

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

The InChIKey is RXOOMPYGYVNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S2/c24-19-8-2-1-6-18(19)16-31-12-5-10-25-23(29)17-7-3-11-28(14-17)15-21-26-22(27-30-21)20-9-4-13-32-20/h1-2,4,6,8-9,13,17H,3,5,7,10-12,14-16H2,(H,25,29).

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

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 491.08 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43935240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).