3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide

C22H21ClN4O2S — CID 122264735

About 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 122264735) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 122264735
• Molecular Formula: C22H21ClN4O2S
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.11
• IUPAC Name: 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1cc(C)n(C(CNC(=O)c2c(-c3ccccc3Cl)noc2C)c2cccs2)n1
• InChI: InChI=1S/C22H21ClN4O2S/c1-13-11-14(2)27(25-13)18(19-9-6-10-30-19)12-24-22(28)20-15(3)29-26-21(20)16-7-4-5-8-17(16)23/h4-11,18H,12H2,1-3H3,(H,24,28)
• InChIKey: BPCWUQNRGQLYGP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 122264735) is 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1cc(C)n(C(CNC(=O)c2c(-c3ccccc3Cl)noc2C)c2cccs2)n1.

What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is BPCWUQNRGQLYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-13-11-14(2)27(25-13)18(19-9-6-10-30-19)12-24-22(28)20-15(3)29-26-21(20)16-7-4-5-8-17(16)23/h4-11,18H,12H2,1-3H3,(H,24,28).

What are the key properties of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 122264735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).