3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one

C14H20F3N3OS — CID 167885968

IUPAC3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one
SMILESCCCC1(C)C(=O)NCCN1Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C14H20F3N3OS/c1-3-4-13(2)12(21)18-5-6-20(13)9-10-8-19-11(22-10)7-14(15,16)17/h8H,3-7,9H2,1-2H3,(H,18,21)
InChIKeyXWMMGQHJVAHHPO-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.74
Rot. Bonds5

About 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one

3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one (PubChem CID 167885968) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one
PubChem CID167885968
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one
SMILESCCCC1(C)C(=O)NCCN1Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C14H20F3N3OS/c1-3-4-13(2)12(21)18-5-6-20(13)9-10-8-19-11(22-10)7-14(15,16)17/h8H,3-7,9H2,1-2H3,(H,18,21)
InChIKeyXWMMGQHJVAHHPO-UHFFFAOYSA-N
XLogP2.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one (CID 167885968) is 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one is CCCC1(C)C(=O)NCCN1Cc1cnc(CC(F)(F)F)s1.
What is the InChIKey of 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one?
The InChIKey is XWMMGQHJVAHHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3OS/c1-3-4-13(2)12(21)18-5-6-20(13)9-10-8-19-11(22-10)7-14(15,16)17/h8H,3-7,9H2,1-2H3,(H,18,21).
What are the key properties of 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one?
3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one has a molecular weight of 335.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 167885968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).