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

C20H19FN4OS — CID 2997969

IUPAC2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESN#CCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C20H19FN4OS/c21-16-8-6-15(7-9-16)10-12-23-19(26)14-27-20-24-17-4-1-2-5-18(17)25(20)13-3-11-22/h1-2,4-9H,3,10,12-14H2,(H,23,26)
InChIKeyBIUOXECWEBTUEK-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.54
Rot. Bonds8

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

2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 2997969) 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-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID2997969
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESN#CCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C20H19FN4OS/c21-16-8-6-15(7-9-16)10-12-23-19(26)14-27-20-24-17-4-1-2-5-18(17)25(20)13-3-11-22/h1-2,4-9H,3,10,12-14H2,(H,23,26)
InChIKeyBIUOXECWEBTUEK-UHFFFAOYSA-N
XLogP3.54
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.54
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-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 2997969) is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide is N#CCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is BIUOXECWEBTUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-16-8-6-15(7-9-16)10-12-23-19(26)14-27-20-24-17-4-1-2-5-18(17)25(20)13-3-11-22/h1-2,4-9H,3,10,12-14H2,(H,23,26).
What are the key properties of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 3.54, 8 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-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 2997969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).