2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide

C29H34N6O4 — CID 89395445

About 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide

2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide (PubChem CID 89395445) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
• PubChem CID: 89395445
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
• SMILES: N#Cc1ccc(C2=NOC(CC(=O)N[C@@H]3CCCC[C@H]3NC3CCCN(c4ccc([N+](=O)[O-])cc4)C3)C2)cc1
• InChI: InChI=1S/C29H34N6O4/c30-18-20-7-9-21(10-8-20)28-16-25(39-33-28)17-29(36)32-27-6-2-1-5-26(27)31-22-4-3-15-34(19-22)23-11-13-24(14-12-23)35(37)38/h7-14,22,25-27,31H,1-6,15-17,19H2,(H,32,36)/t22?,25?,26-,27-/m1/s1
• InChIKey: CQLXEGVCXVMBQQ-KQTARHOWSA-N
• XLogP: 4.04
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.04
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?

The IUPAC name of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide (CID 89395445) is 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide.

What is the SMILES notation for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?

The canonical SMILES for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide is N#Cc1ccc(C2=NOC(CC(=O)N[C@@H]3CCCC[C@H]3NC3CCCN(c4ccc([N+](=O)[O-])cc4)C3)C2)cc1.

What is the InChIKey of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?

The InChIKey is CQLXEGVCXVMBQQ-KQTARHOWSA-N. The full InChI is InChI=1S/C29H34N6O4/c30-18-20-7-9-21(10-8-20)28-16-25(39-33-28)17-29(36)32-27-6-2-1-5-26(27)31-22-4-3-15-34(19-22)23-11-13-24(14-12-23)35(37)38/h7-14,22,25-27,31H,1-6,15-17,19H2,(H,32,36)/t22?,25?,26-,27-/m1/s1.

What are the key properties of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?

2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide has a molecular weight of 530.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 89395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).