2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole

C25H24N4O2S — CID 45231369

IUPAC2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole
SMILESc1ccc(-n2cc(CN3CCCCC3c3nccs3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-6-20(7-3-1)29-16-19(15-28-12-5-4-8-21(28)25-26-11-13-32-25)24(27-29)18-9-10-22-23(14-18)31-17-30-22/h1-3,6-7,9-11,13-14,16,21H,4-5,8,12,15,17H2
InChIKeyDZZMWABRVAOLHO-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.45
Rot. Bonds5

About 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole

2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole (PubChem CID 45231369) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole
PubChem CID45231369
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole
SMILESc1ccc(-n2cc(CN3CCCCC3c3nccs3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-6-20(7-3-1)29-16-19(15-28-12-5-4-8-21(28)25-26-11-13-32-25)24(27-29)18-9-10-22-23(14-18)31-17-30-22/h1-3,6-7,9-11,13-14,16,21H,4-5,8,12,15,17H2
InChIKeyDZZMWABRVAOLHO-UHFFFAOYSA-N
XLogP5.45
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole with MolForge

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Related Compounds

3-(1,3-Benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
CID 7162193
2-[(3,4-Dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
CID 142522216
4-(1,3-Benzodioxol-5-yl)-2-pyridin-3-yl-1,3-thiazole
CID 1536758
1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidine
CID 16192142
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 91800659
2-[(3,4-Dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
CID 142522210
2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine
CID 142522219
1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine
CID 16188940
1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine
CID 16190236
1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine
CID 16190188
N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine
CID 16192407
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 53555246

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole (CID 45231369) is 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole is c1ccc(-n2cc(CN3CCCCC3c3nccs3)c(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole?
The InChIKey is DZZMWABRVAOLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-2-6-20(7-3-1)29-16-19(15-28-12-5-4-8-21(28)25-26-11-13-32-25)24(27-29)18-9-10-22-23(14-18)31-17-30-22/h1-3,6-7,9-11,13-14,16,21H,4-5,8,12,15,17H2.
What are the key properties of 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole?
2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole has a molecular weight of 444.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 45231369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).