4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one

C16H15F2N3O2S — CID 124614836

IUPAC4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1csc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H15F2N3O2S/c1-16(2)15(23)19-5-6-21(16)14(22)12-8-24-13(20-12)9-3-4-10(17)11(18)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)
InChIKeyJTKQVRWFXQVWMM-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.44
Rot. Bonds2

About 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one

4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 124614836) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID124614836
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1csc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H15F2N3O2S/c1-16(2)15(23)19-5-6-21(16)14(22)12-8-24-13(20-12)9-3-4-10(17)11(18)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)
InChIKeyJTKQVRWFXQVWMM-UHFFFAOYSA-N
XLogP2.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one (CID 124614836) is 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1csc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is JTKQVRWFXQVWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-16(2)15(23)19-5-6-21(16)14(22)12-8-24-13(20-12)9-3-4-10(17)11(18)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,19,23).
What are the key properties of 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 351.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 124614836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).