N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide

C13H12F3N3O2S — CID 47896295

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnc2SC(F)(F)F)oc1C
InChIInChI=1S/C13H12F3N3O2S/c1-7-8(2)21-10(19-7)6-18-11(20)9-4-3-5-17-12(9)22-13(14,15)16/h3-5H,6H2,1-2H3,(H,18,20)
InChIKeyDYZTUFUQJJHFDD-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.23
Rot. Bonds4

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 47896295) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID47896295
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnc2SC(F)(F)F)oc1C
InChIInChI=1S/C13H12F3N3O2S/c1-7-8(2)21-10(19-7)6-18-11(20)9-4-3-5-17-12(9)22-13(14,15)16/h3-5H,6H2,1-2H3,(H,18,20)
InChIKeyDYZTUFUQJJHFDD-UHFFFAOYSA-N
XLogP3.23
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide (CID 47896295) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide is Cc1nc(CNC(=O)c2cccnc2SC(F)(F)F)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is DYZTUFUQJJHFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-7-8(2)21-10(19-7)6-18-11(20)9-4-3-5-17-12(9)22-13(14,15)16/h3-5H,6H2,1-2H3,(H,18,20).
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 47896295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).