5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

C22H21ClN4O2 — CID 46951708

About 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 46951708) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 46951708
• Molecular Formula: C22H21ClN4O2
• Molecular Weight: 408.89 g/mol
• Exact Mass: 408.14
• IUPAC Name: 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(NC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1nc2ccccc2n1C(C)C
• InChI: InChI=1S/C22H21ClN4O2/c1-13(2)27-19-7-5-4-6-17(19)25-21(27)14(3)24-22(28)18-12-20(29-26-18)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,24,28)
• InChIKey: NFKQHXINJJIWPC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.89
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide (CID 46951708) is 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide is CC(NC(=O)c1cc(-c2ccc(Cl)cc2)on1)c1nc2ccccc2n1C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is NFKQHXINJJIWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-13(2)27-19-7-5-4-6-17(19)25-21(27)14(3)24-22(28)18-12-20(29-26-18)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,24,28).

What are the key properties of 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide?

5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46951708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).