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

C24H17F3N4O2S — CID 44590537

IUPAC2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1
InChIInChI=1S/C24H17F3N4O2S/c1-32-19-8-6-18(7-9-19)31-14-28-20-10-5-16(12-21(20)31)22-29-30-23(33-22)34-13-15-3-2-4-17(11-15)24(25,26)27/h2-12,14H,13H2,1H3
InChIKeyNXAFWNNUIPXKKL-UHFFFAOYSA-N
MW482.49 g/mol
LogP6.40
Rot. Bonds6

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

2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590537) has the molecular formula C24H17F3N4O2S and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590537
Molecular FormulaC24H17F3N4O2S
Molecular Weight482.49 g/mol
Exact Mass482.10
IUPAC Name2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1
InChIInChI=1S/C24H17F3N4O2S/c1-32-19-8-6-18(7-9-19)31-14-28-20-10-5-16(12-21(20)31)22-29-30-23(33-22)34-13-15-3-2-4-17(11-15)24(25,26)27/h2-12,14H,13H2,1H3
InChIKeyNXAFWNNUIPXKKL-UHFFFAOYSA-N
XLogP6.40
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 44590537) is 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NXAFWNNUIPXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2S/c1-32-19-8-6-18(7-9-19)31-14-28-20-10-5-16(12-21(20)31)22-29-30-23(33-22)34-13-15-3-2-4-17(11-15)24(25,26)27/h2-12,14H,13H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 482.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)benzimidazol-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).