2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole

C21H23N3O3S — CID 90601937

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12
InChIInChI=1S/C21H23N3O3S/c1-2-25-17-4-3-5-19-20(17)22-21(28-19)24-10-8-23(9-11-24)13-15-6-7-16-18(12-15)27-14-26-16/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyWKERQBUQIOKHIX-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole (PubChem CID 90601937) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
PubChem CID90601937
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12
InChIInChI=1S/C21H23N3O3S/c1-2-25-17-4-3-5-19-20(17)22-21(28-19)24-10-8-23(9-11-24)13-15-6-7-16-18(12-15)27-14-26-16/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyWKERQBUQIOKHIX-UHFFFAOYSA-N
XLogP3.75
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107552
4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 166601701
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
CID 90601908
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 90604523
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997624
2-(4-ethylpiperazin-1-yl)-4-methoxy-1,3-benzothiazole
CID 16849815
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
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-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole (CID 90601937) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole is CCOc1cccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
The InChIKey is WKERQBUQIOKHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-25-17-4-3-5-19-20(17)22-21(28-19)24-10-8-23(9-11-24)13-15-6-7-16-18(12-15)27-14-26-16/h3-7,12H,2,8-11,13-14H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole has a molecular weight of 397.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole is sourced from PubChem (CID 90601937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).