2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C31H39N5O3 — CID 71234565

About 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234565) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 71234565
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(CN[C@@H]3CCC[C@@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1
• InChI: InChI=1S/C31H39N5O3/c1-21-5-2-3-8-28(21)35-13-15-36(16-14-35)29-12-9-22(19-32-24-6-4-7-25(37)18-24)17-26(29)33-30(38)27-20-39-31(34-27)23-10-11-23/h2-3,5,8-9,12,17,20,23-25,32,37H,4,6-7,10-11,13-16,18-19H2,1H3,(H,33,38)/t24-,25-/m1/s1
• InChIKey: YONCKDXDRCDLMF-JWQCQUIFSA-N
• XLogP: 4.83
• TPSA: 93.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 71234565) is 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(CN[C@@H]3CCC[C@@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1.

What is the InChIKey of 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is YONCKDXDRCDLMF-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-21-5-2-3-8-28(21)35-13-15-36(16-14-35)29-12-9-22(19-32-24-6-4-7-25(37)18-24)17-26(29)33-30(38)27-20-39-31(34-27)23-10-11-23/h2-3,5,8-9,12,17,20,23-25,32,37H,4,6-7,10-11,13-16,18-19H2,1H3,(H,33,38)/t24-,25-/m1/s1.

What are the key properties of 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?

2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).