3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

C30H35N7O2 — CID 147872636

About 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 147872636) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• PubChem CID: 147872636
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• SMILES: NC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(-n5cncn5)cc4)C3)o2)c1
• InChI: InChI=1S/C30H35N7O2/c31-29(38)24-8-3-7-23(16-24)28-17-33-30(39-28)35-27-9-2-1-6-22(27)15-21-5-4-14-36(18-21)25-10-12-26(13-11-25)37-20-32-19-34-37/h3,7-8,10-13,16-17,19-22,27H,1-2,4-6,9,14-15,18H2,(H2,31,38)(H,33,35)/t21-,22+,27-/m1/s1
• InChIKey: HYXCWWGDXQBBJE-UMTXDNHDSA-N
• XLogP: 5.30
• TPSA: 115.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The IUPAC name of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (CID 147872636) is 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

What is the SMILES notation for 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The canonical SMILES for 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(-n5cncn5)cc4)C3)o2)c1.

What is the InChIKey of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The InChIKey is HYXCWWGDXQBBJE-UMTXDNHDSA-N. The full InChI is InChI=1S/C30H35N7O2/c31-29(38)24-8-3-7-23(16-24)28-17-33-30(39-28)35-27-9-2-1-6-22(27)15-21-5-4-14-36(18-21)25-10-12-26(13-11-25)37-20-32-19-34-37/h3,7-8,10-13,16-17,19-22,27H,1-2,4-6,9,14-15,18H2,(H2,31,38)(H,33,35)/t21-,22+,27-/m1/s1.

What are the key properties of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 525.66 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 147872636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).