2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole

C25H22N4O4S — CID 172640598

IUPAC2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nc3ccc(-c4nnc(SCc5ccccc5)o4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O4S/c1-30-20-12-17(13-21(31-2)22(20)32-3)23-26-18-10-9-16(11-19(18)27-23)24-28-29-25(33-24)34-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyXOLZURMFUJJSRP-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.60
Rot. Bonds8

About 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole (PubChem CID 172640598) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole
PubChem CID172640598
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nc3ccc(-c4nnc(SCc5ccccc5)o4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O4S/c1-30-20-12-17(13-21(31-2)22(20)32-3)23-26-18-10-9-16(11-19(18)27-23)24-28-29-25(33-24)34-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyXOLZURMFUJJSRP-UHFFFAOYSA-N
XLogP5.60
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 3568203
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
6-methyl-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 924719
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1H-benzimidazole
CID 110535118
2-[(4-phenylphenyl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 60519118
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole (CID 172640598) is 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole is COc1cc(-c2nc3ccc(-c4nnc(SCc5ccccc5)o4)cc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is XOLZURMFUJJSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-30-20-12-17(13-21(31-2)22(20)32-3)23-26-18-10-9-16(11-19(18)27-23)24-28-29-25(33-24)34-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,26,27).
What are the key properties of 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 474.54 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 172640598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).