2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide

C20H19FN4OS — CID 4882151

IUPAC2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-14(15-7-9-16(21)10-8-15)23-19(26)13-27-20-24-17-5-2-3-6-18(17)25(20)12-4-11-22/h2-3,5-10,14H,4,12-13H2,1H3,(H,23,26)
InChIKeyFVDKXLLFCFEZDZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.06
Rot. Bonds7

About 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide

2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 4882151) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
PubChem CID4882151
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-14(15-7-9-16(21)10-8-15)23-19(26)13-27-20-24-17-5-2-3-6-18(17)25(20)12-4-11-22/h2-3,5-10,14H,4,12-13H2,1H3,(H,23,26)
InChIKeyFVDKXLLFCFEZDZ-UHFFFAOYSA-N
XLogP4.06
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide (CID 4882151) is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide is CC(NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is FVDKXLLFCFEZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-14(15-7-9-16(21)10-8-15)23-19(26)13-27-20-24-17-5-2-3-6-18(17)25(20)12-4-11-22/h2-3,5-10,14H,4,12-13H2,1H3,(H,23,26).
What are the key properties of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 4882151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).