N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide

C20H17F3N4OS — CID 78846593

IUPACN-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1nc2ccccc2n1C(F)F)C(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C20H17F3N4OS/c1-13(18(28)26(12-4-11-24)15-9-7-14(21)8-10-15)29-20-25-16-5-2-3-6-17(16)27(20)19(22)23/h2-3,5-10,13,19H,4,12H2,1H3
InChIKeyWJUUEVXXRWYSAR-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.00
Rot. Bonds7

About N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide

N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide (PubChem CID 78846593) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide
PubChem CID78846593
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC NameN-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1nc2ccccc2n1C(F)F)C(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C20H17F3N4OS/c1-13(18(28)26(12-4-11-24)15-9-7-14(21)8-10-15)29-20-25-16-5-2-3-6-17(16)27(20)19(22)23/h2-3,5-10,13,19H,4,12H2,1H3
InChIKeyWJUUEVXXRWYSAR-UHFFFAOYSA-N
XLogP5.00
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112810702
(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 25363838
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55525509
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 42982113
(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7845435
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 55546658
N-(tert-butylcarbamoyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280153

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide (CID 78846593) is N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide is CC(Sc1nc2ccccc2n1C(F)F)C(=O)N(CCC#N)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The InChIKey is WJUUEVXXRWYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-13(18(28)26(12-4-11-24)15-9-7-14(21)8-10-15)29-20-25-16-5-2-3-6-17(16)27(20)19(22)23/h2-3,5-10,13,19H,4,12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide has a molecular weight of 418.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 78846593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).