2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C16H15N5O2S — CID 4881181

IUPAC2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3n2CCC#N)no1
InChIInChI=1S/C16H15N5O2S/c1-11-9-14(20-23-11)19-15(22)10-24-16-18-12-5-2-3-6-13(12)21(16)8-4-7-17/h2-3,5-6,9H,4,8,10H2,1H3,(H,19,20,22)
InChIKeyYGIJCCOTXRJUGA-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.98
Rot. Bonds6

About 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 4881181) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID4881181
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3n2CCC#N)no1
InChIInChI=1S/C16H15N5O2S/c1-11-9-14(20-23-11)19-15(22)10-24-16-18-12-5-2-3-6-13(12)21(16)8-4-7-17/h2-3,5-6,9H,4,8,10H2,1H3,(H,19,20,22)
InChIKeyYGIJCCOTXRJUGA-UHFFFAOYSA-N
XLogP2.98
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 4881181) is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3ccccc3n2CCC#N)no1.
What is the InChIKey of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is YGIJCCOTXRJUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-11-9-14(20-23-11)19-15(22)10-24-16-18-12-5-2-3-6-13(12)21(16)8-4-7-17/h2-3,5-6,9H,4,8,10H2,1H3,(H,19,20,22).
What are the key properties of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 341.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 4881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).