4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one

C25H22F3N5O3S — CID 56689371

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H22F3N5O3S/c1-15-21(32-10-8-31(9-11-32)13-16-6-7-18-19(12-16)36-14-35-18)23(34)33(30-22(15)25(26,27)28)24-29-17-4-2-3-5-20(17)37-24/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFPOAAUIEAMJMGY-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.22
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 56689371) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
PubChem CID56689371
Molecular FormulaC25H22F3N5O3S
Molecular Weight529.54 g/mol
Exact Mass529.14
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H22F3N5O3S/c1-15-21(32-10-8-31(9-11-32)13-16-6-7-18-19(12-16)36-14-35-18)23(34)33(30-22(15)25(26,27)28)24-29-17-4-2-3-5-20(17)37-24/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFPOAAUIEAMJMGY-UHFFFAOYSA-N
XLogP4.22
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole
CID 171380510
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
CID 90601908
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
CID 122175178
4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
CID 56693196
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 90601937
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 117091177
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832
(4S)-4-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
CID 11898536

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one (CID 56689371) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one is Cc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is FPOAAUIEAMJMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c1-15-21(32-10-8-31(9-11-32)13-16-6-7-18-19(12-16)36-14-35-18)23(34)33(30-22(15)25(26,27)28)24-29-17-4-2-3-5-20(17)37-24/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 529.54 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 56689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).