1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one

C31H45ClN4O2 — CID 58540607

About 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one

1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one (PubChem CID 58540607) has the molecular formula C31H45ClN4O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one
• PubChem CID: 58540607
• Molecular Formula: C31H45ClN4O2
• Molecular Weight: 541.18 g/mol
• Exact Mass: 540.32
• IUPAC Name: 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one
• SMILES: Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)CCCCN2CCN(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C31H45ClN4O2/c1-24-29(33-31(38-24)26-10-12-27(32)13-11-26)23-35-17-14-25(15-18-35)30(37)9-5-6-16-34-19-21-36(22-20-34)28-7-3-2-4-8-28/h10-13,25,28H,2-9,14-23H2,1H3
• InChIKey: WQGARKKXOYLLRJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.18
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one?

The IUPAC name of 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one (CID 58540607) is 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one.

What is the SMILES notation for 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one?

The canonical SMILES for 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)CCCCN2CCN(C3CCCCC3)CC2)CC1.

What is the InChIKey of 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one?

The InChIKey is WQGARKKXOYLLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClN4O2/c1-24-29(33-31(38-24)26-10-12-27(32)13-11-26)23-35-17-14-25(15-18-35)30(37)9-5-6-16-34-19-21-36(22-20-34)28-7-3-2-4-8-28/h10-13,25,28H,2-9,14-23H2,1H3.

What are the key properties of 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one?

1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one has a molecular weight of 541.18 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 58540607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).