4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide

C21H23ClN4O3 — CID 17421343

About 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide

4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide (PubChem CID 17421343) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide
• PubChem CID: 17421343
• Molecular Formula: C21H23ClN4O3
• Molecular Weight: 414.89 g/mol
• Exact Mass: 414.15
• IUPAC Name: 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)c1C
• InChI: InChI=1S/C21H23ClN4O3/c1-11(2)26(21(28)19-12(3)18(14(5)27)13(4)23-19)10-17-24-25-20(29-17)15-6-8-16(22)9-7-15/h6-9,11,23H,10H2,1-5H3
• InChIKey: FIHSUSDQCWBQEK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.89
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide (CID 17421343) is 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)c1C.

What is the InChIKey of 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?

The InChIKey is FIHSUSDQCWBQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-11(2)26(21(28)19-12(3)18(14(5)27)13(4)23-19)10-17-24-25-20(29-17)15-6-8-16(22)9-7-15/h6-9,11,23H,10H2,1-5H3.

What are the key properties of 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?

4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 17421343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).