2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C17H14N4OS — CID 5130652

IUPAC2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCn1c(SCc2nnc(-c3ccccc3)o2)nc2ccccc21
InChIInChI=1S/C17H14N4OS/c1-21-14-10-6-5-9-13(14)18-17(21)23-11-15-19-20-16(22-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyPESHOOIEKODFHV-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.92
Rot. Bonds4

About 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 5130652) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID5130652
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCn1c(SCc2nnc(-c3ccccc3)o2)nc2ccccc21
InChIInChI=1S/C17H14N4OS/c1-21-14-10-6-5-9-13(14)18-17(21)23-11-15-19-20-16(22-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyPESHOOIEKODFHV-UHFFFAOYSA-N
XLogP3.92
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 5130652) is 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Cn1c(SCc2nnc(-c3ccccc3)o2)nc2ccccc21.
What is the InChIKey of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is PESHOOIEKODFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-21-14-10-6-5-9-13(14)18-17(21)23-11-15-19-20-16(22-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 322.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 5130652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).