2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one

C13H18F3N3OS — CID 71844755

IUPAC2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C13H18F3N3OS/c1-9(2)12(20)19-5-3-18(4-6-19)7-11-17-10(8-21-11)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyRUFFQTZUFDJFHJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.46
Rot. Bonds3

About 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 71844755) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID71844755
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C13H18F3N3OS/c1-9(2)12(20)19-5-3-18(4-6-19)7-11-17-10(8-21-11)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyRUFFQTZUFDJFHJ-UHFFFAOYSA-N
XLogP2.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one (CID 71844755) is 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(Cc2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is RUFFQTZUFDJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-9(2)12(20)19-5-3-18(4-6-19)7-11-17-10(8-21-11)13(14,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 321.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71844755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).