N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

C22H21ClFN3O2S — CID 46688500

About N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 46688500) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
• PubChem CID: 46688500
• Molecular Formula: C22H21ClFN3O2S
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.10
• IUPAC Name: N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
• SMILES: O=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)Nc1cc(Cl)ccc1F
• InChI: InChI=1S/C22H21ClFN3O2S/c23-16-8-9-18(24)19(11-16)26-21(28)14-30-22-25-12-20(15-5-2-1-3-6-15)27(22)13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,26,28)
• InChIKey: FBPOILGQPZMIIS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (CID 46688500) is N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is O=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)Nc1cc(Cl)ccc1F.

What is the InChIKey of N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

The InChIKey is FBPOILGQPZMIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c23-16-8-9-18(24)19(11-16)26-21(28)14-30-22-25-12-20(15-5-2-1-3-6-15)27(22)13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,26,28).

What are the key properties of N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 445.95 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 46688500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).