N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C27H24ClN3O3S — CID 4850763

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 4850763) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
• PubChem CID: 4850763
• Molecular Formula: C27H24ClN3O3S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
• SMILES: Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C27H24ClN3O3S/c1-17-3-4-18(2)23(11-17)31-14-22(20-6-8-21(28)9-7-20)30-27(31)35-15-26(32)29-13-19-5-10-24-25(12-19)34-16-33-24/h3-12,14H,13,15-16H2,1-2H3,(H,29,32)
• InChIKey: DEAIVHBMACXBRD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 4850763) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NCc2ccc3c(c2)OCO3)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?

The InChIKey is DEAIVHBMACXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-17-3-4-18(2)23(11-17)31-14-22(20-6-8-21(28)9-7-20)30-27(31)35-15-26(32)29-13-19-5-10-24-25(12-19)34-16-33-24/h3-12,14H,13,15-16H2,1-2H3,(H,29,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 506.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4850763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).