2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole

C19H18ClN3O2S — CID 90601908

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2c1
InChIInChI=1S/C19H18ClN3O2S/c20-14-2-3-15-18(10-14)26-19(21-15)23-7-5-22(6-8-23)11-13-1-4-16-17(9-13)25-12-24-16/h1-4,9-10H,5-8,11-12H2
InChIKeyGDYDQCIJZVPVPV-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.00
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole (PubChem CID 90601908) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
PubChem CID90601908
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2c1
InChIInChI=1S/C19H18ClN3O2S/c20-14-2-3-15-18(10-14)26-19(21-15)23-7-5-22(6-8-23)11-13-1-4-16-17(9-13)25-12-24-16/h1-4,9-10H,5-8,11-12H2
InChIKeyGDYDQCIJZVPVPV-UHFFFAOYSA-N
XLogP4.00
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 117091177
6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 71083374
6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 71083481
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
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]-4-ethoxy-1,3-benzothiazole
CID 90601937
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41108762
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole (CID 90601908) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole is Clc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole?
The InChIKey is GDYDQCIJZVPVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-14-2-3-15-18(10-14)26-19(21-15)23-7-5-22(6-8-23)11-13-1-4-16-17(9-13)25-12-24-16/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole has a molecular weight of 387.89 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole is sourced from PubChem (CID 90601908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).