2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C15H15F2N3O5S2 — CID 68946323

IUPAC2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)s1
InChIInChI=1S/C15H15F2N3O5S2/c16-14(17)25-10-2-1-3-11(8-10)27(23,24)20-6-4-19(5-7-20)15-18-9-12(26-15)13(21)22/h1-3,8-9,14H,4-7H2,(H,21,22)
InChIKeyPLOVMFMAFSVRBR-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 68946323) has the molecular formula C15H15F2N3O5S2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID68946323
Molecular FormulaC15H15F2N3O5S2
Molecular Weight419.43 g/mol
Exact Mass419.04
IUPAC Name2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)s1
InChIInChI=1S/C15H15F2N3O5S2/c16-14(17)25-10-2-1-3-11(8-10)27(23,24)20-6-4-19(5-7-20)15-18-9-12(26-15)13(21)22/h1-3,8-9,14H,4-7H2,(H,21,22)
InChIKeyPLOVMFMAFSVRBR-UHFFFAOYSA-N
XLogP1.95
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

hydroxylamine;2-[4-(4-thiophen-2-ylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 172709215
2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 90969521
2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 62753823
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55344306
N-hydroxy-2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 11178108
2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69089474
[3-(difluoromethoxy)phenyl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26204321
1-[5-(difluoromethoxy)-2-pyridinyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 133424262
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 159120760
N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride
CID 157389142
2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133382036
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3-thiazole
CID 133351883

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 68946323) is 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)s1.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PLOVMFMAFSVRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O5S2/c16-14(17)25-10-2-1-3-11(8-10)27(23,24)20-6-4-19(5-7-20)15-18-9-12(26-15)13(21)22/h1-3,8-9,14H,4-7H2,(H,21,22).
What are the key properties of 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68946323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).