N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine

C25H30N6O3 — CID 159873090

About N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine

N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine (PubChem CID 159873090) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
• PubChem CID: 159873090
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
• SMILES: O=[N+]([O-])c1cnc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)o3)C2)nc1
• InChI: InChI=1S/C25H30N6O3/c32-31(33)21-14-26-24(27-15-21)30-12-6-7-18(17-30)13-20-10-4-5-11-22(20)29-25-28-16-23(34-25)19-8-2-1-3-9-19/h1-3,8-9,14-16,18,20,22H,4-7,10-13,17H2,(H,28,29)/t18-,20+,22-/m1/s1
• InChIKey: NSODQQSRMMNOHS-KAGYGMCKSA-N
• XLogP: 5.32
• TPSA: 110.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

The IUPAC name of N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine (CID 159873090) is N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine.

What is the SMILES notation for N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

The canonical SMILES for N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine is O=[N+]([O-])c1cnc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)o3)C2)nc1.

What is the InChIKey of N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

The InChIKey is NSODQQSRMMNOHS-KAGYGMCKSA-N. The full InChI is InChI=1S/C25H30N6O3/c32-31(33)21-14-26-24(27-15-21)30-12-6-7-18(17-30)13-20-10-4-5-11-22(20)29-25-28-16-23(34-25)19-8-2-1-3-9-19/h1-3,8-9,14-16,18,20,22H,4-7,10-13,17H2,(H,28,29)/t18-,20+,22-/m1/s1.

What are the key properties of N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine has a molecular weight of 462.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine is sourced from PubChem (CID 159873090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).