2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C27H26N4O4S — CID 3568203

IUPAC2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3nc4ccccc4n3CCc3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C27H26N4O4S/c1-32-22-15-19(16-23(33-2)25(22)34-3)26-29-30-27(35-26)36-17-24-28-20-11-7-8-12-21(20)31(24)14-13-18-9-5-4-6-10-18/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyRCUGRAGSTJCBLV-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.65
Rot. Bonds10

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

2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 3568203) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID3568203
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3nc4ccccc4n3CCc3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C27H26N4O4S/c1-32-22-15-19(16-23(33-2)25(22)34-3)26-29-30-27(35-26)36-17-24-28-20-11-7-8-12-21(20)31(24)14-13-18-9-5-4-6-10-18/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyRCUGRAGSTJCBLV-UHFFFAOYSA-N
XLogP5.65
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one
CID 17432170
3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33277995
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole
CID 172640598
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35499450
2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 16625010
3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991095
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 3568203) is 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(SCc3nc4ccccc4n3CCc3ccccc3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is RCUGRAGSTJCBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-32-22-15-19(16-23(33-2)25(22)34-3)26-29-30-27(35-26)36-17-24-28-20-11-7-8-12-21(20)31(24)14-13-18-9-5-4-6-10-18/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 502.60 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3568203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).