N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

C33H30ClN7O4 — CID 155101471

About N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 155101471) has the molecular formula C33H30ClN7O4 and a molecular weight of 624.10 g/mol. Its IUPAC name is N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 155101471
• Molecular Formula: C33H30ClN7O4
• Molecular Weight: 624.10 g/mol
• Exact Mass: 623.20
• IUPAC Name: N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1nocc1C(=O)NC(Cc1cc(-c2cccc(C(=O)N3CCC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
• InChI: InChI=1S/C33H30ClN7O4/c1-20-27(18-45-39-20)31(42)37-29(32(43)36-26-10-7-21(8-11-26)30-38-35-19-40(30)2)17-25-16-23(9-12-28(25)34)22-5-3-6-24(15-22)33(44)41-13-4-14-41/h3,5-12,15-16,18-19,29H,4,13-14,17H2,1-2H3,(H,36,43)(H,37,42)
• InChIKey: NPRXDQUCWCRTIT-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 135.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.10
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (CID 155101471) is N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(Cc1cc(-c2cccc(C(=O)N3CCC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1.

What is the InChIKey of N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is NPRXDQUCWCRTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN7O4/c1-20-27(18-45-39-20)31(42)37-29(32(43)36-26-10-7-21(8-11-26)30-38-35-19-40(30)2)17-25-16-23(9-12-28(25)34)22-5-3-6-24(15-22)33(44)41-13-4-14-41/h3,5-12,15-16,18-19,29H,4,13-14,17H2,1-2H3,(H,36,43)(H,37,42).

What are the key properties of N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?

N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 624.10 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-(azetidine-1-carbonyl)phenyl]-2-chlorophenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 155101471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).