N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C12H9F3N6OS — CID 155412828

IUPACN-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1cscn1
InChIInChI=1S/C12H9F3N6OS/c1-6(8-4-23-5-18-8)19-11-16-2-7(3-17-11)9-20-10(22-21-9)12(13,14)15/h2-6H,1H3,(H,16,17,19)
InChIKeyQSCJKGIMKMCAPO-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.17
Rot. Bonds4

About N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 155412828) has the molecular formula C12H9F3N6OS and a molecular weight of 342.31 g/mol. Its IUPAC name is N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID155412828
Molecular FormulaC12H9F3N6OS
Molecular Weight342.31 g/mol
Exact Mass342.05
IUPAC NameN-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1cscn1
InChIInChI=1S/C12H9F3N6OS/c1-6(8-4-23-5-18-8)19-11-16-2-7(3-17-11)9-20-10(22-21-9)12(13,14)15/h2-6H,1H3,(H,16,17,19)
InChIKeyQSCJKGIMKMCAPO-UHFFFAOYSA-N
XLogP3.17
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 155412828) is N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is CC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1cscn1.
What is the InChIKey of N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is QSCJKGIMKMCAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6OS/c1-6(8-4-23-5-18-8)19-11-16-2-7(3-17-11)9-20-10(22-21-9)12(13,14)15/h2-6H,1H3,(H,16,17,19).
What are the key properties of N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 342.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-thiazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 155412828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).