5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

C23H17ClN4OS — CID 5303871

IUPAC5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3nc4ccccc4n3Cc3ccccc3)n2)cc1
InChIInChI=1S/C23H17ClN4OS/c24-18-12-10-17(11-13-18)22-26-21(29-27-22)15-30-23-25-19-8-4-5-9-20(19)28(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyVXHDWFVFQBLIIC-UHFFFAOYSA-N
MW432.94 g/mol
LogP6.08
Rot. Bonds6

About 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 5303871) has the molecular formula C23H17ClN4OS and a molecular weight of 432.94 g/mol. Its IUPAC name is 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID5303871
Molecular FormulaC23H17ClN4OS
Molecular Weight432.94 g/mol
Exact Mass432.08
IUPAC Name5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3nc4ccccc4n3Cc3ccccc3)n2)cc1
InChIInChI=1S/C23H17ClN4OS/c24-18-12-10-17(11-13-18)22-26-21(29-27-22)15-30-23-25-19-8-4-5-9-20(19)28(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyVXHDWFVFQBLIIC-UHFFFAOYSA-N
XLogP6.08
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
3-(4-chlorophenyl)-5-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2772910
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 8798150
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 5303871) is 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(CSc3nc4ccccc4n3Cc3ccccc3)n2)cc1.
What is the InChIKey of 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is VXHDWFVFQBLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS/c24-18-12-10-17(11-13-18)22-26-21(29-27-22)15-30-23-25-19-8-4-5-9-20(19)28(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 432.94 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 5303871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).