3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one

C11H15F3N4OS — CID 154736383

IUPAC3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one
SMILESCC(C)CC1C(=O)NCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H15F3N4OS/c1-6(2)5-7-8(19)15-3-4-18(7)10-16-9(17-20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,19)
InChIKeyQVLSMWFMIXSZKH-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.91
Rot. Bonds3

About 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one

3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one (PubChem CID 154736383) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one
PubChem CID154736383
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one
SMILESCC(C)CC1C(=O)NCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H15F3N4OS/c1-6(2)5-7-8(19)15-3-4-18(7)10-16-9(17-20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,19)
InChIKeyQVLSMWFMIXSZKH-UHFFFAOYSA-N
XLogP1.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one?
The IUPAC name of 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one (CID 154736383) is 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one.
What is the SMILES notation for 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one?
The canonical SMILES for 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one is CC(C)CC1C(=O)NCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one?
The InChIKey is QVLSMWFMIXSZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-6(2)5-7-8(19)15-3-4-18(7)10-16-9(17-20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,19).
What are the key properties of 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one?
3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one has a molecular weight of 308.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one is sourced from PubChem (CID 154736383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).