N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide

C33H40N4O4 — CID 59993948

About N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide

N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 59993948) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 59993948
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(N[C@H]1CCCC[C@@H]1OCc1ccccc1)c1coc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)n1
• InChI: InChI=1S/C33H40N4O4/c38-31(34-28-10-4-5-11-30(28)40-22-24-8-2-1-3-9-24)29-23-41-32(35-29)25-12-14-26(15-13-25)33(39)37-20-16-27(17-21-37)36-18-6-7-19-36/h1-3,8-9,12-15,23,27-28,30H,4-7,10-11,16-22H2,(H,34,38)/t28-,30-/m0/s1
• InChIKey: VICOCSRCCXPWRK-JDXGNMNLSA-N
• XLogP: 5.30
• TPSA: 87.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide (CID 59993948) is N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(N[C@H]1CCCC[C@@H]1OCc1ccccc1)c1coc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)n1.

What is the InChIKey of N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is VICOCSRCCXPWRK-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H40N4O4/c38-31(34-28-10-4-5-11-30(28)40-22-24-8-2-1-3-9-24)29-23-41-32(35-29)25-12-14-26(15-13-25)33(39)37-20-16-27(17-21-37)36-18-6-7-19-36/h1-3,8-9,12-15,23,27-28,30H,4-7,10-11,16-22H2,(H,34,38)/t28-,30-/m0/s1.

What are the key properties of N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide?

N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59993948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).