3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole

C16H17F2N5O2S2 — CID 46970754

IUPAC3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
SMILESCc1c(S(=O)(=O)N2CCN(c3nsc4ccccc34)CC2)cnn1C(F)F
InChIInChI=1S/C16H17F2N5O2S2/c1-11-14(10-19-23(11)16(17)18)27(24,25)22-8-6-21(7-9-22)15-12-4-2-3-5-13(12)26-20-15/h2-5,10,16H,6-9H2,1H3
InChIKeyOJNOFZXQNLNLOA-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.71
Rot. Bonds4

About 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole

3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole (PubChem CID 46970754) has the molecular formula C16H17F2N5O2S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
PubChem CID46970754
Molecular FormulaC16H17F2N5O2S2
Molecular Weight413.48 g/mol
Exact Mass413.08
IUPAC Name3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
SMILESCc1c(S(=O)(=O)N2CCN(c3nsc4ccccc34)CC2)cnn1C(F)F
InChIInChI=1S/C16H17F2N5O2S2/c1-11-14(10-19-23(11)16(17)18)27(24,25)22-8-6-21(7-9-22)15-12-4-2-3-5-13(12)26-20-15/h2-5,10,16H,6-9H2,1H3
InChIKeyOJNOFZXQNLNLOA-UHFFFAOYSA-N
XLogP2.71
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole
CID 154913391
4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine
CID 53006626
2-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 167978295
6-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081561
1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
CID 19614577
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
CID 59648088
1-(difluoromethyl)-4-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole
CID 51855636
1-(difluoromethyl)-5-methyl-4-methylsulfonylpyrazole
CID 177135675
3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
CID 24784011
methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate
CID 19614473
1-(difluoromethyl)-5-methylpyrazole-4-sulfonyl fluoride
CID 165460480

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole (CID 46970754) is 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole is Cc1c(S(=O)(=O)N2CCN(c3nsc4ccccc34)CC2)cnn1C(F)F.
What is the InChIKey of 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
The InChIKey is OJNOFZXQNLNLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2S2/c1-11-14(10-19-23(11)16(17)18)27(24,25)22-8-6-21(7-9-22)15-12-4-2-3-5-13(12)26-20-15/h2-5,10,16H,6-9H2,1H3.
What are the key properties of 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole?
3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole has a molecular weight of 413.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 46970754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).