1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide

C27H38N4O3 — CID 38030888

About 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide

1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide (PubChem CID 38030888) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 38030888
• Molecular Formula: C27H38N4O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide
• SMILES: COc1ccc(-c2nnc(C[C@@H]3CC(C(C)C)[C@H](CN4CCC(C(N)=O)CC4)C=C3C)o2)cc1
• InChI: InChI=1S/C27H38N4O3/c1-17(2)24-14-21(15-25-29-30-27(34-25)20-5-7-23(33-4)8-6-20)18(3)13-22(24)16-31-11-9-19(10-12-31)26(28)32/h5-8,13,17,19,21-22,24H,9-12,14-16H2,1-4H3,(H2,28,32)/t21-,22-,24?/m0/s1
• InChIKey: VKOHWFDIQKLWSB-AJVCAZFQSA-N
• XLogP: 4.34
• TPSA: 94.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide (CID 38030888) is 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide is COc1ccc(-c2nnc(C[C@@H]3CC(C(C)C)[C@H](CN4CCC(C(N)=O)CC4)C=C3C)o2)cc1.

What is the InChIKey of 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide?

The InChIKey is VKOHWFDIQKLWSB-AJVCAZFQSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-17(2)24-14-21(15-25-29-30-27(34-25)20-5-7-23(33-4)8-6-20)18(3)13-22(24)16-31-11-9-19(10-12-31)26(28)32/h5-8,13,17,19,21-22,24H,9-12,14-16H2,1-4H3,(H2,28,32)/t21-,22-,24?/m0/s1.

What are the key properties of 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide?

1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38030888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).