2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole

C17H14F3N3O2S — CID 43037201

IUPAC2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C(C)Sc3ccc(C(F)(F)F)cn3)o2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-10(26-14-8-5-12(9-21-14)17(18,19)20)15-22-23-16(25-15)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3
InChIKeyLOXLSQDNGJZEIP-UHFFFAOYSA-N
MW381.38 g/mol
LogP5.01
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole (PubChem CID 43037201) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole
PubChem CID43037201
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C(C)Sc3ccc(C(F)(F)F)cn3)o2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-10(26-14-8-5-12(9-21-14)17(18,19)20)15-22-23-16(25-15)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3
InChIKeyLOXLSQDNGJZEIP-UHFFFAOYSA-N
XLogP5.01
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-fluorophenyl)sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 18201977
2-(4-methoxyphenyl)-5-[(1R)-1-phenylsulfanylethyl]-1,3,4-oxadiazole
CID 9007491
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-(4-methoxyphenyl)-5-[1-(1-methylimidazol-2-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 18201150
2-(4-methoxyphenyl)-5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 9231117
5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9199584
5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31531671
2-(4-methoxyphenyl)-5-[(1R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 41353480
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 38843324
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102345414
2-(4-methylphenyl)-5-[(1S)-1-pyridin-2-ylsulfanylethyl]-1,3,4-oxadiazole
CID 51928517
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole (CID 43037201) is 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(C(C)Sc3ccc(C(F)(F)F)cn3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole?
The InChIKey is LOXLSQDNGJZEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-10(26-14-8-5-12(9-21-14)17(18,19)20)15-22-23-16(25-15)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole has a molecular weight of 381.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 43037201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).