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

C24H25N3O2S — CID 22199826

IUPAC2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESC(=C/c1ccccc1)\CN1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C24H25N3O2S/c1-2-5-19(6-3-1)7-4-10-26-11-13-27(14-12-26)16-21-17-30-24(25-21)20-8-9-22-23(15-20)29-18-28-22/h1-9,15,17H,10-14,16,18H2/b7-4+
InChIKeyWBLLANQSIQFXFF-QPJJXVBHSA-N
MW419.55 g/mol
LogP4.37
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 22199826) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID22199826
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESC(=C/c1ccccc1)\CN1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C24H25N3O2S/c1-2-5-19(6-3-1)7-4-10-26-11-13-27(14-12-26)16-21-17-30-24(25-21)20-8-9-22-23(15-20)29-18-28-22/h1-9,15,17H,10-14,16,18H2/b7-4+
InChIKeyWBLLANQSIQFXFF-QPJJXVBHSA-N
XLogP4.37
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylphenyl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 22199821
1-[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]ethanol
CID 111113951
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6185790
1-(1,3-benzodioxol-5-ylsulfonyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 113098287
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377137
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1377136
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968502
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine
CID 3324253
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole (CID 22199826) is 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole is C(=C/c1ccccc1)\CN1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is WBLLANQSIQFXFF-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-2-5-19(6-3-1)7-4-10-26-11-13-27(14-12-26)16-21-17-30-24(25-21)20-8-9-22-23(15-20)29-18-28-22/h1-9,15,17H,10-14,16,18H2/b7-4+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 419.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 22199826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).