4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

C14H18F3N3O2S — CID 138023455

IUPAC4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
SMILESCC(C)Cc1ncc(C(=O)N2CCN(CC(F)(F)F)C(=O)C2)s1
InChIInChI=1S/C14H18F3N3O2S/c1-9(2)5-11-18-6-10(23-11)13(22)19-3-4-20(12(21)7-19)8-14(15,16)17/h6,9H,3-5,7-8H2,1-2H3
InChIKeyNTHYUZTVWYFIOE-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (PubChem CID 138023455) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
PubChem CID138023455
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
SMILESCC(C)Cc1ncc(C(=O)N2CCN(CC(F)(F)F)C(=O)C2)s1
InChIInChI=1S/C14H18F3N3O2S/c1-9(2)5-11-18-6-10(23-11)13(22)19-3-4-20(12(21)7-19)8-14(15,16)17/h6,9H,3-5,7-8H2,1-2H3
InChIKeyNTHYUZTVWYFIOE-UHFFFAOYSA-N
XLogP2.19
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The IUPAC name of 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (CID 138023455) is 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.
What is the SMILES notation for 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The canonical SMILES for 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is CC(C)Cc1ncc(C(=O)N2CCN(CC(F)(F)F)C(=O)C2)s1.
What is the InChIKey of 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The InChIKey is NTHYUZTVWYFIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-9(2)5-11-18-6-10(23-11)13(22)19-3-4-20(12(21)7-19)8-14(15,16)17/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one has a molecular weight of 349.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is sourced from PubChem (CID 138023455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).