6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride

C17H24ClN3O4S — CID 120572023

IUPAC6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)C1C.Cl
InChIInChI=1S/C17H23N3O4S.ClH/c1-10(2)20-17(22)14-6-5-13(9-15(14)25(20,23)24)16(21)19-8-7-18-11(3)12(19)4;/h5-6,9-12,18H,7-8H2,1-4H3;1H
InChIKeyBORUIWOMHVOHRY-UHFFFAOYSA-N
MW401.92 g/mol
LogP1.48
Rot. Bonds2

About 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride

6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride (PubChem CID 120572023) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride.

Molecular Properties

Compound Name6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride
PubChem CID120572023
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)C1C.Cl
InChIInChI=1S/C17H23N3O4S.ClH/c1-10(2)20-17(22)14-6-5-13(9-15(14)25(20,23)24)16(21)19-8-7-18-11(3)12(19)4;/h5-6,9-12,18H,7-8H2,1-4H3;1H
InChIKeyBORUIWOMHVOHRY-UHFFFAOYSA-N
XLogP1.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride with MolForge

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Related Compounds

6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 55874191
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120571381
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990
6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 55850105
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 120570067
1-benzothiophen-5-yl-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571458
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764
(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone
CID 120570666
(3,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120569818

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride?
The IUPAC name of 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride (CID 120572023) is 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride.
What is the SMILES notation for 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride?
The canonical SMILES for 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride is CC1NCCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)C1C.Cl.
What is the InChIKey of 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride?
The InChIKey is BORUIWOMHVOHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S.ClH/c1-10(2)20-17(22)14-6-5-13(9-15(14)25(20,23)24)16(21)19-8-7-18-11(3)12(19)4;/h5-6,9-12,18H,7-8H2,1-4H3;1H.
What are the key properties of 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride?
6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride has a molecular weight of 401.92 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride is sourced from PubChem (CID 120572023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).