N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

C22H24ClN3O2S2 — CID 24591737

About N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 24591737) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
• PubChem CID: 24591737
• Molecular Formula: C22H24ClN3O2S2
• Molecular Weight: 462.04 g/mol
• Exact Mass: 461.10
• IUPAC Name: N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
• SMILES: CN(Cc1ccc(Cl)s1)C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1
• InChI: InChI=1S/C22H24ClN3O2S2/c1-25(14-18-9-10-20(23)30-18)21(27)15-29-22-24-12-19(16-6-3-2-4-7-16)26(22)13-17-8-5-11-28-17/h2-4,6-7,9-10,12,17H,5,8,11,13-15H2,1H3
• InChIKey: BWFWXFVJXBEDPB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.04
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (CID 24591737) is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is CN(Cc1ccc(Cl)s1)C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1.

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

The InChIKey is BWFWXFVJXBEDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-25(14-18-9-10-20(23)30-18)21(27)15-29-22-24-12-19(16-6-3-2-4-7-16)26(22)13-17-8-5-11-28-17/h2-4,6-7,9-10,12,17H,5,8,11,13-15H2,1H3.

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

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 462.04 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 24591737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).