4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

C24H31ClN2OS — CID 125042875

About 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (PubChem CID 125042875) has the molecular formula C24H31ClN2OS and a molecular weight of 431.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
• PubChem CID: 125042875
• Molecular Formula: C24H31ClN2OS
• Molecular Weight: 431.05 g/mol
• Exact Mass: 430.18
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
• SMILES: C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)CCCSc3ccc(Cl)cc3)cc2)C1
• InChI: InChI=1S/C24H31ClN2OS/c1-18-5-3-15-27(17-18)22-11-7-20(8-12-22)19(2)26-24(28)6-4-16-29-23-13-9-21(25)10-14-23/h7-14,18-19H,3-6,15-17H2,1-2H3,(H,26,28)/t18-,19+/m0/s1
• InChIKey: SGHQTZPQPKBVQR-RBUKOAKNSA-N
• XLogP: 6.33
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (CID 125042875) is 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)CCCSc3ccc(Cl)cc3)cc2)C1.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

The InChIKey is SGHQTZPQPKBVQR-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H31ClN2OS/c1-18-5-3-15-27(17-18)22-11-7-20(8-12-22)19(2)26-24(28)6-4-16-29-23-13-9-21(25)10-14-23/h7-14,18-19H,3-6,15-17H2,1-2H3,(H,26,28)/t18-,19+/m0/s1.

What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide has a molecular weight of 431.05 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is sourced from PubChem (CID 125042875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).