2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride

C25H32Cl3N3O5S — CID 162338787

IUPAC2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride
SMILESCC(C)(CCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)CN1C(=O)c2ccccc2S1(=O)=O.Cl.Cl
InChIInChI=1S/C25H30ClN3O5S.2ClH/c1-25(2,17-29-24(30)19-5-3-4-6-22(19)35(29,31)32)7-8-27-9-11-28(12-10-27)20-15-18(26)16-21-23(20)34-14-13-33-21;;/h3-6,15-16H,7-14,17H2,1-2H3;2*1H
InChIKeyJCDVLIFOEWLKKY-UHFFFAOYSA-N
MW592.97 g/mol
LogP4.34
Rot. Bonds6

About 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride

2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride (PubChem CID 162338787) has the molecular formula C25H32Cl3N3O5S and a molecular weight of 592.97 g/mol. Its IUPAC name is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride
PubChem CID162338787
Molecular FormulaC25H32Cl3N3O5S
Molecular Weight592.97 g/mol
Exact Mass591.11
IUPAC Name2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride
SMILESCC(C)(CCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)CN1C(=O)c2ccccc2S1(=O)=O.Cl.Cl
InChIInChI=1S/C25H30ClN3O5S.2ClH/c1-25(2,17-29-24(30)19-5-3-4-6-22(19)35(29,31)32)7-8-27-9-11-28(12-10-27)20-15-18(26)16-21-23(20)34-14-13-33-21;;/h3-6,15-16H,7-14,17H2,1-2H3;2*1H
InChIKeyJCDVLIFOEWLKKY-UHFFFAOYSA-N
XLogP4.34
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.97
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride with MolForge

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Related Compounds

2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-1,2-benzothiazol-3-one
CID 15962968
2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one
CID 19375643
3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
CID 11518248
4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile
CID 19375655
1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
CID 134143021
1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
CID 19023370
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride?
The IUPAC name of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride (CID 162338787) is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride.
What is the SMILES notation for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride?
The canonical SMILES for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride is CC(C)(CCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)CN1C(=O)c2ccccc2S1(=O)=O.Cl.Cl.
What is the InChIKey of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride?
The InChIKey is JCDVLIFOEWLKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5S.2ClH/c1-25(2,17-29-24(30)19-5-3-4-6-22(19)35(29,31)32)7-8-27-9-11-28(12-10-27)20-15-18(26)16-21-23(20)34-14-13-33-21;;/h3-6,15-16H,7-14,17H2,1-2H3;2*1H.
What are the key properties of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride?
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride has a molecular weight of 592.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride is sourced from PubChem (CID 162338787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).