N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C17H18F3N5OS2 — CID 134035826

IUPACN-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(SC(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)s1
InChIInChI=1S/C17H18F3N5OS2/c1-9(2)8-21-15-23-24-16(28-15)27-10(3)14-22-13(25-26-14)11-5-4-6-12(7-11)17(18,19)20/h4-7,9-10H,8H2,1-3H3,(H,21,23)
InChIKeyOMTHAWHPLIYPHH-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.53
Rot. Bonds7

About N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 134035826) has the molecular formula C17H18F3N5OS2 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID134035826
Molecular FormulaC17H18F3N5OS2
Molecular Weight429.49 g/mol
Exact Mass429.09
IUPAC NameN-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(SC(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)s1
InChIInChI=1S/C17H18F3N5OS2/c1-9(2)8-21-15-23-24-16(28-15)27-10(3)14-22-13(25-26-14)11-5-4-6-12(7-11)17(18,19)20/h4-7,9-10H,8H2,1-3H3,(H,21,23)
InChIKeyOMTHAWHPLIYPHH-UHFFFAOYSA-N
XLogP5.53
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55984797
N-(2-methylpropyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43054798
5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41014241
2-benzyl-5-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 30256969
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347563
5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46517113
N-ethyl-5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 42955623
N-ethyl-5-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 36983445
5-[1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 17418061
5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41044884
5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134035806

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 134035826) is N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)CNc1nnc(SC(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)s1.
What is the InChIKey of N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OMTHAWHPLIYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS2/c1-9(2)8-21-15-23-24-16(28-15)27-10(3)14-22-13(25-26-14)11-5-4-6-12(7-11)17(18,19)20/h4-7,9-10H,8H2,1-3H3,(H,21,23).
What are the key properties of N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 429.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 134035826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).