2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole

C19H24N4O2S — CID 120968502

IUPAC2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
SMILESc1cc2c(cc1-c1nc(CN3CCC(N4CCNCC4)C3)cs1)OCO2
InChIInChI=1S/C19H24N4O2S/c1-2-17-18(25-13-24-17)9-14(1)19-21-15(12-26-19)10-22-6-3-16(11-22)23-7-4-20-5-8-23/h1-2,9,12,16,20H,3-8,10-11,13H2
InChIKeyOKQKCQSKUFQFFH-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.02
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole (PubChem CID 120968502) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
PubChem CID120968502
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
SMILESc1cc2c(cc1-c1nc(CN3CCC(N4CCNCC4)C3)cs1)OCO2
InChIInChI=1S/C19H24N4O2S/c1-2-17-18(25-13-24-17)9-14(1)19-21-15(12-26-19)10-22-6-3-16(11-22)23-7-4-20-5-8-23/h1-2,9,12,16,20H,3-8,10-11,13H2
InChIKeyOKQKCQSKUFQFFH-UHFFFAOYSA-N
XLogP2.02
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenyl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968224
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole
CID 120968486
1-[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]ethanol
CID 111113951
4-[(3-piperazin-1-ylazetidin-1-yl)methyl]-2-thiophen-3-yl-1,3-thiazole
CID 66197338
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
5-[(3R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 129325534
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(2-piperazin-1-ylethyl)acetamide
CID 119448635
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119473111
[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781006
N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 120968058
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394025

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole (CID 120968502) is 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole is c1cc2c(cc1-c1nc(CN3CCC(N4CCNCC4)C3)cs1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole?
The InChIKey is OKQKCQSKUFQFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-2-17-18(25-13-24-17)9-14(1)19-21-15(12-26-19)10-22-6-3-16(11-22)23-7-4-20-5-8-23/h1-2,9,12,16,20H,3-8,10-11,13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole has a molecular weight of 372.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 120968502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).