2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C20H20ClN3O2S — CID 24535478

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1ccc(C(NC(=O)CSc2ccc(Cl)cc2)c2nccn2C)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-24-12-11-22-20(24)19(14-3-7-16(26-2)8-4-14)23-18(25)13-27-17-9-5-15(21)6-10-17/h3-12,19H,13H2,1-2H3,(H,23,25)
InChIKeyXLEXDIRKEYQDHA-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.08
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 24535478) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID24535478
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1ccc(C(NC(=O)CSc2ccc(Cl)cc2)c2nccn2C)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-24-12-11-22-20(24)19(14-3-7-16(26-2)8-4-14)23-18(25)13-27-17-9-5-15(21)6-10-17/h3-12,19H,13H2,1-2H3,(H,23,25)
InChIKeyXLEXDIRKEYQDHA-UHFFFAOYSA-N
XLogP4.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxyphenyl)acetamide
CID 25351466
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 25346145
4-amino-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564384
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 42924338
2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55500150

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 24535478) is 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is COc1ccc(C(NC(=O)CSc2ccc(Cl)cc2)c2nccn2C)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is XLEXDIRKEYQDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-24-12-11-22-20(24)19(14-3-7-16(26-2)8-4-14)23-18(25)13-27-17-9-5-15(21)6-10-17/h3-12,19H,13H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 401.92 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 24535478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).