N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide

C26H25ClFN3O2S — CID 163809253

About N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide

N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide (PubChem CID 163809253) has the molecular formula C26H25ClFN3O2S and a molecular weight of 498.02 g/mol. Its IUPAC name is N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide
• PubChem CID: 163809253
• Molecular Formula: C26H25ClFN3O2S
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.13
• IUPAC Name: N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide
• SMILES: CCn1c(C(C)(C)Oc2ccc(Cl)c(F)c2)nc2cc(NC(=O)Cc3ccc(S)cc3)ccc21
• InChI: InChI=1S/C26H25ClFN3O2S/c1-4-31-23-12-7-17(29-24(32)13-16-5-9-19(34)10-6-16)14-22(23)30-25(31)26(2,3)33-18-8-11-20(27)21(28)15-18/h5-12,14-15,34H,4,13H2,1-3H3,(H,29,32)
• InChIKey: NLUWBQUSQPNREE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 56.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide?

The IUPAC name of N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide (CID 163809253) is N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide.

What is the SMILES notation for N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide?

The canonical SMILES for N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide is CCn1c(C(C)(C)Oc2ccc(Cl)c(F)c2)nc2cc(NC(=O)Cc3ccc(S)cc3)ccc21.

What is the InChIKey of N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide?

The InChIKey is NLUWBQUSQPNREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2S/c1-4-31-23-12-7-17(29-24(32)13-16-5-9-19(34)10-6-16)14-22(23)30-25(31)26(2,3)33-18-8-11-20(27)21(28)15-18/h5-12,14-15,34H,4,13H2,1-3H3,(H,29,32).

What are the key properties of N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide?

N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide has a molecular weight of 498.02 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide is sourced from PubChem (CID 163809253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).