3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide

C13H14F3N3O2S — CID 71985936

IUPAC3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide
SMILESCCC(NC(=O)c1c(C)noc1C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H14F3N3O2S/c1-4-8(12-18-9(5-22-12)13(14,15)16)17-11(20)10-6(2)19-21-7(10)3/h5,8H,4H2,1-3H3,(H,17,20)
InChIKeyYHEUQKMIROPMQR-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.65
Rot. Bonds4

About 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide (PubChem CID 71985936) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide
PubChem CID71985936
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide
SMILESCCC(NC(=O)c1c(C)noc1C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H14F3N3O2S/c1-4-8(12-18-9(5-22-12)13(14,15)16)17-11(20)10-6(2)19-21-7(10)3/h5,8H,4H2,1-3H3,(H,17,20)
InChIKeyYHEUQKMIROPMQR-UHFFFAOYSA-N
XLogP3.65
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide (CID 71985936) is 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide is CCC(NC(=O)c1c(C)noc1C)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide?
The InChIKey is YHEUQKMIROPMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-4-8(12-18-9(5-22-12)13(14,15)16)17-11(20)10-6(2)19-21-7(10)3/h5,8H,4H2,1-3H3,(H,17,20).
What are the key properties of 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide has a molecular weight of 333.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71985936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).