2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide

C20H17ClN4OS — CID 46812354

IUPAC2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
SMILESCc1c(Cl)cccc1-n1ccnc1SCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C20H17ClN4OS/c1-15-17(21)8-5-9-18(15)25-13-11-23-20(25)27-14-19(26)24(12-10-22)16-6-3-2-4-7-16/h2-9,11,13H,12,14H2,1H3
InChIKeySVYCVEQXOCAVHP-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.48
Rot. Bonds6

About 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide

2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 46812354) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
PubChem CID46812354
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
SMILESCc1c(Cl)cccc1-n1ccnc1SCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C20H17ClN4OS/c1-15-17(21)8-5-9-18(15)25-13-11-23-20(25)27-14-19(26)24(12-10-22)16-6-3-2-4-7-16/h2-9,11,13H,12,14H2,1H3
InChIKeySVYCVEQXOCAVHP-UHFFFAOYSA-N
XLogP4.48
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 40664275
2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N',N'-dimethylacetohydrazide
CID 9180118
2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 24530947
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 7169581
2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(dicyclopropylmethyl)acetamide
CID 33459211
N-(3-chloro-2-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40684960
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 78763038
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31099993
N-(cyanomethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 31096963
N-(4-acetamido-2-chlorophenyl)-2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 86885181
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
The IUPAC name of 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide (CID 46812354) is 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
The canonical SMILES for 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide is Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
The InChIKey is SVYCVEQXOCAVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-15-17(21)8-5-9-18(15)25-13-11-23-20(25)27-14-19(26)24(12-10-22)16-6-3-2-4-7-16/h2-9,11,13H,12,14H2,1H3.
What are the key properties of 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 396.90 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 46812354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).