N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide

C21H20N4OS — CID 40664275

IUPACN-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N(CC#N)c2ccccc2)c1
InChIInChI=1S/C21H20N4OS/c1-16-12-17(2)14-19(13-16)25-11-9-23-21(25)27-15-20(26)24(10-8-22)18-6-4-3-5-7-18/h3-7,9,11-14H,10,15H2,1-2H3
InChIKeyQRBFCCSLWXQWCG-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.14
Rot. Bonds6

About N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide

N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 40664275) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
PubChem CID40664275
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N(CC#N)c2ccccc2)c1
InChIInChI=1S/C21H20N4OS/c1-16-12-17(2)14-19(13-16)25-11-9-23-21(25)27-15-20(26)24(10-8-22)18-6-4-3-5-7-18/h3-7,9,11-14H,10,15H2,1-2H3
InChIKeyQRBFCCSLWXQWCG-UHFFFAOYSA-N
XLogP4.14
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.14
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

2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 46812354
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
3-(N-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320070
N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 46806811
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 30802029
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4166755
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 51488308
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 7169581
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 78763038
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40664402
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide (CID 40664275) is N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide is Cc1cc(C)cc(-n2ccnc2SCC(=O)N(CC#N)c2ccccc2)c1.
What is the InChIKey of N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is QRBFCCSLWXQWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-16-12-17(2)14-19(13-16)25-11-9-23-21(25)27-15-20(26)24(10-8-22)18-6-4-3-5-7-18/h3-7,9,11-14H,10,15H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 376.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 40664275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).