2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H16F3N3OS — CID 47026358

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2ncc(C(C)(C)C)o2)n1
InChIInChI=1S/C16H16F3N3OS/c1-9-5-11(16(17,18)19)10(6-20)14(22-9)24-8-13-21-7-12(23-13)15(2,3)4/h5,7H,8H2,1-4H3
InChIKeyVXTRUCPQHVGJLZ-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.86
Rot. Bonds3

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 47026358) has the molecular formula C16H16F3N3OS and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID47026358
Molecular FormulaC16H16F3N3OS
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2ncc(C(C)(C)C)o2)n1
InChIInChI=1S/C16H16F3N3OS/c1-9-5-11(16(17,18)19)10(6-20)14(22-9)24-8-13-21-7-12(23-13)15(2,3)4/h5,7H,8H2,1-4H3
InChIKeyVXTRUCPQHVGJLZ-UHFFFAOYSA-N
XLogP4.86
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

2-Methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745961
5-Tert-butyl-2-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole
CID 75376223
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 86822400
5-tert-butyl-2-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole
CID 97220291
5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole
CID 97220292
2-(1,3-Oxazol-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 106922353
5-Tert-butyl-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazole
CID 45877205
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]pyridine-4-carbonitrile
CID 53520389
5-Tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole
CID 75381271
5-Tert-butyl-2-(1-pyridin-4-ylsulfanylethyl)-1,3-oxazole
CID 75386199
2-[1-(5-Methyl-1,3-oxazol-2-yl)ethylsulfanyl]pyridine-4-carbonitrile
CID 75398774
3-[(5-Tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 75452526

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 47026358) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCc2ncc(C(C)(C)C)o2)n1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VXTRUCPQHVGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS/c1-9-5-11(16(17,18)19)10(6-20)14(22-9)24-8-13-21-7-12(23-13)15(2,3)4/h5,7H,8H2,1-4H3.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 355.39 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 47026358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).