N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

C27H29N5O2S — CID 24591709

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 24591709) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
• PubChem CID: 24591709
• Molecular Formula: C27H29N5O2S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.20
• IUPAC Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1
• InChI: InChI=1S/C27H29N5O2S/c1-19-26(20(2)32(30-19)22-12-7-4-8-13-22)29-25(33)18-35-27-28-16-24(21-10-5-3-6-11-21)31(27)17-23-14-9-15-34-23/h3-8,10-13,16,23H,9,14-15,17-18H2,1-2H3,(H,29,33)
• InChIKey: AVMMLVLZRMSGPE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (CID 24591709) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1.

What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

The InChIKey is AVMMLVLZRMSGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-19-26(20(2)32(30-19)22-12-7-4-8-13-22)29-25(33)18-35-27-28-16-24(21-10-5-3-6-11-21)31(27)17-23-14-9-15-34-23/h3-8,10-13,16,23H,9,14-15,17-18H2,1-2H3,(H,29,33).

What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 487.63 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 24591709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).