2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide

C20H17ClN4OS — CID 156613430

IUPAC2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide
SMILESN#Cc1ccc(CN(Cc2cnc[nH]2)C(=O)CSc2ccccc2Cl)cc1
InChIInChI=1S/C20H17ClN4OS/c21-18-3-1-2-4-19(18)27-13-20(26)25(12-17-10-23-14-24-17)11-16-7-5-15(9-22)6-8-16/h1-8,10,14H,11-13H2,(H,23,24)
InChIKeyLSTBXSJHAMGXJT-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.26
Rot. Bonds7

About 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide

2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide (PubChem CID 156613430) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide
PubChem CID156613430
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide
SMILESN#Cc1ccc(CN(Cc2cnc[nH]2)C(=O)CSc2ccccc2Cl)cc1
InChIInChI=1S/C20H17ClN4OS/c21-18-3-1-2-4-19(18)27-13-20(26)25(12-17-10-23-14-24-17)11-16-7-5-15(9-22)6-8-16/h1-8,10,14H,11-13H2,(H,23,24)
InChIKeyLSTBXSJHAMGXJT-UHFFFAOYSA-N
XLogP4.26
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]acetamide
CID 164618901
2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 164905220
N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide
CID 171587960
N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide
CID 164905219
2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide
CID 171587910
N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-N-[(6-cyano-2-oxo-1H-pyridin-3-yl)methyl]acetamide
CID 171587901
2-(2-chlorophenyl)sulfanyl-N-cyanoacetamide
CID 79194235
N-[(2-chlorophenyl)methyl]-2-(1H-imidazol-5-yl)-N-propan-2-ylacetamide
CID 46990687
(2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide
CID 139670926
[1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate
CID 70290354
N-[(4-cyanophenyl)methyl]-N-propan-2-yl-2-pyridin-4-ylsulfanylacetamide
CID 86931824
N-[(2-chlorophenyl)methyl]-2-(2-chlorophenyl)sulfanyl-N-methylacetamide
CID 112790303

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide (CID 156613430) is 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide is N#Cc1ccc(CN(Cc2cnc[nH]2)C(=O)CSc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide?
The InChIKey is LSTBXSJHAMGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c21-18-3-1-2-4-19(18)27-13-20(26)25(12-17-10-23-14-24-17)11-16-7-5-15(9-22)6-8-16/h1-8,10,14H,11-13H2,(H,23,24).
What are the key properties of 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide?
2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide has a molecular weight of 396.90 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide is sourced from PubChem (CID 156613430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).