3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole

C19H18N4O3S — CID 53030806

IUPAC3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)CCc2nc(-c3ccc4c(c3)ncn4C)no2)cc1
InChIInChI=1S/C19H18N4O3S/c1-13-3-6-15(7-4-13)27(24,25)10-9-18-21-19(22-26-18)14-5-8-17-16(11-14)20-12-23(17)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLZAWJVNKMGRJCW-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.95
Rot. Bonds5

About 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole

3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole (PubChem CID 53030806) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole
PubChem CID53030806
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)CCc2nc(-c3ccc4c(c3)ncn4C)no2)cc1
InChIInChI=1S/C19H18N4O3S/c1-13-3-6-15(7-4-13)27(24,25)10-9-18-21-19(22-26-18)14-5-8-17-16(11-14)20-12-23(17)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLZAWJVNKMGRJCW-UHFFFAOYSA-N
XLogP2.95
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole (CID 53030806) is 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)CCc2nc(-c3ccc4c(c3)ncn4C)no2)cc1.
What is the InChIKey of 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole?
The InChIKey is LZAWJVNKMGRJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13-3-6-15(7-4-13)27(24,25)10-9-18-21-19(22-26-18)14-5-8-17-16(11-14)20-12-23(17)2/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole?
3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole has a molecular weight of 382.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylbenzimidazol-5-yl)-5-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53030806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).