N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide

C23H23FN4OS — CID 30989726

IUPACN-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCC(C)Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C23H23FN4OS/c1-17(2)15-28-21(18-8-10-19(24)11-9-18)14-26-23(28)30-16-22(29)27(13-12-25)20-6-4-3-5-7-20/h3-11,14,17H,13,15-16H2,1-2H3
InChIKeyMHDNTGXXGDLRCS-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.99
Rot. Bonds8

About N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide

N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 30989726) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
PubChem CID30989726
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC NameN-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCC(C)Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C23H23FN4OS/c1-17(2)15-28-21(18-8-10-19(24)11-9-18)14-26-23(28)30-16-22(29)27(13-12-25)20-6-4-3-5-7-20/h3-11,14,17H,13,15-16H2,1-2H3
InChIKeyMHDNTGXXGDLRCS-UHFFFAOYSA-N
XLogP4.99
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 43040873
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 40930213
N-(cyanomethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 82134140
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 78763038
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 43301599
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 7169581
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706051
1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole
CID 39952603
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 40664275
N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 51318624
N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
CID 29432257

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide (CID 30989726) is N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide is CC(C)Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is MHDNTGXXGDLRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-17(2)15-28-21(18-8-10-19(24)11-9-18)14-26-23(28)30-16-22(29)27(13-12-25)20-6-4-3-5-7-20/h3-11,14,17H,13,15-16H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 422.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 30989726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).