2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C25H19F3N4O3S — CID 44590536

IUPAC2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-n2cnc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc32)cc1
InChIInChI=1S/C25H19F3N4O3S/c1-33-18-7-5-17(6-8-18)32-14-29-20-9-4-16(12-21(20)32)23-30-31-24(35-23)36-13-15-3-10-22(34-2)19(11-15)25(26,27)28/h3-12,14H,13H2,1-2H3
InChIKeyHVPHLKUJBGTVKV-UHFFFAOYSA-N
MW512.51 g/mol
LogP6.40
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590536) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590536
Molecular FormulaC25H19F3N4O3S
Molecular Weight512.51 g/mol
Exact Mass512.11
IUPAC Name2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-n2cnc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc32)cc1
InChIInChI=1S/C25H19F3N4O3S/c1-33-18-7-5-17(6-8-18)32-14-29-20-9-4-16(12-21(20)32)23-30-31-24(35-23)36-13-15-3-10-22(34-2)19(11-15)25(26,27)28/h3-12,14H,13H2,1-2H3
InChIKeyHVPHLKUJBGTVKV-UHFFFAOYSA-N
XLogP6.40
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 44590536) is 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-n2cnc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc32)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is HVPHLKUJBGTVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c1-33-18-7-5-17(6-8-18)32-14-29-20-9-4-16(12-21(20)32)23-30-31-24(35-23)36-13-15-3-10-22(34-2)19(11-15)25(26,27)28/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 512.51 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).