2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H12F3N3OS2 — CID 71901945

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1noc(C)c1CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H12F3N3OS2/c1-9-12(10(2)24-23-9)8-26-16-11(7-21)13(17(18,19)20)6-14(22-16)15-4-3-5-25-15/h3-6H,8H2,1-2H3
InChIKeyGUCPQWNEPJQUNS-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.60
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 71901945) has the molecular formula C17H12F3N3OS2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID71901945
Molecular FormulaC17H12F3N3OS2
Molecular Weight395.43 g/mol
Exact Mass395.04
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1noc(C)c1CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H12F3N3OS2/c1-9-12(10(2)24-23-9)8-26-16-11(7-21)13(17(18,19)20)6-14(22-16)15-4-3-5-25-15/h3-6H,8H2,1-2H3
InChIKeyGUCPQWNEPJQUNS-UHFFFAOYSA-N
XLogP5.60
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 71901945) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1noc(C)c1CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GUCPQWNEPJQUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS2/c1-9-12(10(2)24-23-9)8-26-16-11(7-21)13(17(18,19)20)6-14(22-16)15-4-3-5-25-15/h3-6H,8H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 395.43 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 71901945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).