2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole

C15H13N5OS — CID 71068235

IUPAC2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESC1=CC2N=C(CSc3nnc(-c4ccccn4)o3)NC2C=C1
InChIInChI=1S/C15H13N5OS/c1-2-6-11-10(5-1)17-13(18-11)9-22-15-20-19-14(21-15)12-7-3-4-8-16-12/h1-8,10-11H,9H2,(H,17,18)
InChIKeyHMIFPBYJHCOZBX-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.09
Rot. Bonds4

About 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole

2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole (PubChem CID 71068235) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole
PubChem CID71068235
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESC1=CC2N=C(CSc3nnc(-c4ccccn4)o3)NC2C=C1
InChIInChI=1S/C15H13N5OS/c1-2-6-11-10(5-1)17-13(18-11)9-22-15-20-19-14(21-15)12-7-3-4-8-16-12/h1-8,10-11H,9H2,(H,17,18)
InChIKeyHMIFPBYJHCOZBX-UHFFFAOYSA-N
XLogP2.09
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole (CID 71068235) is 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole is C1=CC2N=C(CSc3nnc(-c4ccccn4)o3)NC2C=C1.
What is the InChIKey of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
The InChIKey is HMIFPBYJHCOZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-2-6-11-10(5-1)17-13(18-11)9-22-15-20-19-14(21-15)12-7-3-4-8-16-12/h1-8,10-11H,9H2,(H,17,18).
What are the key properties of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole has a molecular weight of 311.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71068235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).