(4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one

C27H36N4O3 — CID 158522106

About (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one

(4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one (PubChem CID 158522106) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one.

Molecular Properties

• Compound Name: (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one
• PubChem CID: 158522106
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one
• SMILES: Cc1ccc(CC(=O)C[C@H](OC(C)C)c2nnc(-c3cc(CC(C)C)on3)n2C2CC2)c(C)c1
• InChI: InChI=1S/C27H36N4O3/c1-16(2)11-23-15-24(30-34-23)26-28-29-27(31(26)21-9-10-21)25(33-17(3)4)14-22(32)13-20-8-7-18(5)12-19(20)6/h7-8,12,15-17,21,25H,9-11,13-14H2,1-6H3/t25-/m0/s1
• InChIKey: HMILYSKMHPPWFV-VWLOTQADSA-N
• XLogP: 5.75
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one?

The IUPAC name of (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one (CID 158522106) is (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one.

What is the SMILES notation for (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one?

The canonical SMILES for (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one is Cc1ccc(CC(=O)C[C@H](OC(C)C)c2nnc(-c3cc(CC(C)C)on3)n2C2CC2)c(C)c1.

What is the InChIKey of (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one?

The InChIKey is HMILYSKMHPPWFV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-16(2)11-23-15-24(30-34-23)26-28-29-27(31(26)21-9-10-21)25(33-17(3)4)14-22(32)13-20-8-7-18(5)12-19(20)6/h7-8,12,15-17,21,25H,9-11,13-14H2,1-6H3/t25-/m0/s1.

What are the key properties of (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one?

(4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one has a molecular weight of 464.61 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one is sourced from PubChem (CID 158522106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).