6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H12F3N3O2S — CID 33301147

IUPAC6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C17H12F3N3O2S/c1-10-8-12(17(18,19)20)11(9-21)15(22-10)26-7-6-23-13-4-2-3-5-14(13)25-16(23)24/h2-5,8H,6-7H2,1H3
InChIKeyYTKGSMBFZJMXBU-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.98
Rot. Bonds4

About 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 33301147) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID33301147
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C17H12F3N3O2S/c1-10-8-12(17(18,19)20)11(9-21)15(22-10)26-7-6-23-13-4-2-3-5-14(13)25-16(23)24/h2-5,8H,6-7H2,1H3
InChIKeyYTKGSMBFZJMXBU-UHFFFAOYSA-N
XLogP3.98
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 33301147) is 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCCn2c(=O)oc3ccccc32)n1.
What is the InChIKey of 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YTKGSMBFZJMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c1-10-8-12(17(18,19)20)11(9-21)15(22-10)26-7-6-23-13-4-2-3-5-14(13)25-16(23)24/h2-5,8H,6-7H2,1H3.
What are the key properties of 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 379.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 33301147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).