1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide

C20H18F3N5O3S2 — CID 32865719

IUPAC1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H18F3N5O3S2/c1-2-9-28-16-8-7-14(33(24,29)30)10-15(16)25-19(28)32-11-17-26-18(27-31-17)12-3-5-13(6-4-12)20(21,22)23/h3-8,10H,2,9,11H2,1H3,(H2,24,29,30)
InChIKeyARVLYRYFDXTGIU-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.45
Rot. Bonds7

About 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide

1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 32865719) has the molecular formula C20H18F3N5O3S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID32865719
Molecular FormulaC20H18F3N5O3S2
Molecular Weight497.52 g/mol
Exact Mass497.08
IUPAC Name1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H18F3N5O3S2/c1-2-9-28-16-8-7-14(33(24,29)30)10-15(16)25-19(28)32-11-17-26-18(27-31-17)12-3-5-13(6-4-12)20(21,22)23/h3-8,10H,2,9,11H2,1H3,(H2,24,29,30)
InChIKeyARVLYRYFDXTGIU-UHFFFAOYSA-N
XLogP4.45
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide (CID 32865719) is 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide is CCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is ARVLYRYFDXTGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S2/c1-2-9-28-16-8-7-14(33(24,29)30)10-15(16)25-19(28)32-11-17-26-18(27-31-17)12-3-5-13(6-4-12)20(21,22)23/h3-8,10H,2,9,11H2,1H3,(H2,24,29,30).
What are the key properties of 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 497.52 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 32865719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).