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

C27H33ClN4O4S — CID 43931428

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

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43931428) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43931428
• Molecular Formula: C27H33ClN4O4S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2noc(CN3CCCC(C(=O)NCCCSCc4ccccc4Cl)C3)n2)cc1OC
• InChI: InChI=1S/C27H33ClN4O4S/c1-34-23-11-10-19(15-24(23)35-2)26-30-25(36-31-26)17-32-13-5-8-20(16-32)27(33)29-12-6-14-37-18-21-7-3-4-9-22(21)28/h3-4,7,9-11,15,20H,5-6,8,12-14,16-18H2,1-2H3,(H,29,33)
• InChIKey: NDOLBXZBDMICKX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	5.06
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-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43931428) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is COc1ccc(-c2noc(CN3CCCC(C(=O)NCCCSCc4ccccc4Cl)C3)n2)cc1OC.

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

The InChIKey is NDOLBXZBDMICKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-34-23-11-10-19(15-24(23)35-2)26-30-25(36-31-26)17-32-13-5-8-20(16-32)27(33)29-12-6-14-37-18-21-7-3-4-9-22(21)28/h3-4,7,9-11,15,20H,5-6,8,12-14,16-18H2,1-2H3,(H,29,33).

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

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 545.11 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43931428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).