2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole

C13H17F2N5O2S2 — CID 46972339

IUPAC2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H17F2N5O2S2/c1-9-11(10(2)20(17-9)12(14)15)24(21,22)19-6-4-18(5-7-19)13-16-3-8-23-13/h3,8,12H,4-7H2,1-2H3
InChIKeyLELOPDLIMMBBNU-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.86
Rot. Bonds4

About 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole

2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 46972339) has the molecular formula C13H17F2N5O2S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID46972339
Molecular FormulaC13H17F2N5O2S2
Molecular Weight377.44 g/mol
Exact Mass377.08
IUPAC Name2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H17F2N5O2S2/c1-9-11(10(2)20(17-9)12(14)15)24(21,22)19-6-4-18(5-7-19)13-16-3-8-23-13/h3,8,12H,4-7H2,1-2H3
InChIKeyLELOPDLIMMBBNU-UHFFFAOYSA-N
XLogP1.86
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole (CID 46972339) is 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is LELOPDLIMMBBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5O2S2/c1-9-11(10(2)20(17-9)12(14)15)24(21,22)19-6-4-18(5-7-19)13-16-3-8-23-13/h3,8,12H,4-7H2,1-2H3.
What are the key properties of 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole?
2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 377.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 46972339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).