4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C17H16F3N5O3S — CID 119103223

IUPAC4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)c1=O
InChIInChI=1S/C17H16F3N5O3S/c1-23-15(17(18,19)20)21-25(16(23)27)10-4-6-24(7-5-10)14(26)11-9-12(28-22-11)13-3-2-8-29-13/h2-3,8-10H,4-7H2,1H3
InChIKeyKHUFELUZALJASW-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.79
Rot. Bonds3

About 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 119103223) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID119103223
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC Name4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)c1=O
InChIInChI=1S/C17H16F3N5O3S/c1-23-15(17(18,19)20)21-25(16(23)27)10-4-6-24(7-5-10)14(26)11-9-12(28-22-11)13-3-2-8-29-13/h2-3,8-10H,4-7H2,1H3
InChIKeyKHUFELUZALJASW-UHFFFAOYSA-N
XLogP2.79
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 119103223) is 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is KHUFELUZALJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S/c1-23-15(17(18,19)20)21-25(16(23)27)10-4-6-24(7-5-10)14(26)11-9-12(28-22-11)13-3-2-8-29-13/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 427.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 119103223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).