3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H27N5O2S — CID 42762080

About 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42762080) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 42762080
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)c1
• InChI: InChI=1S/C28H27N5O2S/c1-18-9-10-23(19(2)16-18)33-25(17-22(30-33)26-8-5-15-36-26)27(34)31-13-11-20(12-14-31)32-24-7-4-3-6-21(24)29-28(32)35/h3-10,15-17,20H,11-14H2,1-2H3,(H,29,35)
• InChIKey: KDCVYMXLLZABOL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 75.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42762080) is 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)c1.

What is the InChIKey of 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is KDCVYMXLLZABOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-9-10-23(19(2)16-18)33-25(17-22(30-33)26-8-5-15-36-26)27(34)31-13-11-20(12-14-31)32-24-7-4-3-6-21(24)29-28(32)35/h3-10,15-17,20H,11-14H2,1-2H3,(H,29,35).

What are the key properties of 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 497.62 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42762080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).