(3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide

C25H28Cl2N4O2 — CID 30153745

About (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide

(3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 30153745) has the molecular formula C25H28Cl2N4O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide
• PubChem CID: 30153745
• Molecular Formula: C25H28Cl2N4O2
• Molecular Weight: 487.43 g/mol
• Exact Mass: 486.16
• IUPAC Name: (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide
• SMILES: Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C(C)C)C2)cc1
• InChI: InChI=1S/C25H28Cl2N4O2/c1-16(2)31(15-23-28-24(29-33-23)21-11-8-19(26)13-22(21)27)25(32)18-5-4-12-30(14-18)20-9-6-17(3)7-10-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1
• InChIKey: RHGBVWTYUOBFFH-SFHVURJKSA-N
• XLogP: 6.01
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide (CID 30153745) is (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide is Cc1ccc(N2CCC[C@H](C(=O)N(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C(C)C)C2)cc1.

What is the InChIKey of (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide?

The InChIKey is RHGBVWTYUOBFFH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-16(2)31(15-23-28-24(29-33-23)21-11-8-19(26)13-22(21)27)25(32)18-5-4-12-30(14-18)20-9-6-17(3)7-10-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1.

What are the key properties of (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide?

(3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 30153745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).