2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

C29H30ClN3O3S — CID 126799216

IUPAC2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2c(C)cccc2C)cc1OC
InChIInChI=1S/C29H30ClN3O3S/c1-19-7-6-8-20(2)28(19)33-24(22-10-12-23(30)13-11-22)16-31-29(33)37-18-27(34)32(3)17-21-9-14-25(35-4)26(15-21)36-5/h6-16H,17-18H2,1-5H3
InChIKeyLQSLCLIMIKLLQL-UHFFFAOYSA-N
MW536.10 g/mol
LogP6.58
Rot. Bonds9

About 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (PubChem CID 126799216) has the molecular formula C29H30ClN3O3S and a molecular weight of 536.10 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
PubChem CID126799216
Molecular FormulaC29H30ClN3O3S
Molecular Weight536.10 g/mol
Exact Mass535.17
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2c(C)cccc2C)cc1OC
InChIInChI=1S/C29H30ClN3O3S/c1-19-7-6-8-20(2)28(19)33-24(22-10-12-23(30)13-11-22)16-31-29(33)37-18-27(34)32(3)17-21-9-14-25(35-4)26(15-21)36-5/h6-16H,17-18H2,1-5H3
InChIKeyLQSLCLIMIKLLQL-UHFFFAOYSA-N
XLogP6.58
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 34652272
2-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 40574666
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573923
2-[5-(4-chlorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3212461
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7879624
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7532918
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24580088
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30443185
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7977956
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (CID 126799216) is 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2c(C)cccc2C)cc1OC.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is LQSLCLIMIKLLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3S/c1-19-7-6-8-20(2)28(19)33-24(22-10-12-23(30)13-11-22)16-31-29(33)37-18-27(34)32(3)17-21-9-14-25(35-4)26(15-21)36-5/h6-16H,17-18H2,1-5H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 536.10 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 126799216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).