(2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride

C20H23ClN4O3S — CID 120572196

IUPAC(2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C1C.Cl
InChIInChI=1S/C20H22N4O3S.ClH/c1-13-14(2)24(12-11-21-13)20(25)15-7-9-16(10-8-15)22-19-17-5-3-4-6-18(17)28(26,27)23-19;/h3-10,13-14,21H,11-12H2,1-2H3,(H,22,23);1H
InChIKeyMYXDSCCHMBRWOY-UHFFFAOYSA-N
MW434.95 g/mol
LogP2.49
Rot. Bonds2

About (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride (PubChem CID 120572196) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride
PubChem CID120572196
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name(2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C1C.Cl
InChIInChI=1S/C20H22N4O3S.ClH/c1-13-14(2)24(12-11-21-13)20(25)15-7-9-16(10-8-15)22-19-17-5-3-4-6-18(17)28(26,27)23-19;/h3-10,13-14,21H,11-12H2,1-2H3,(H,22,23);1H
InChIKeyMYXDSCCHMBRWOY-UHFFFAOYSA-N
XLogP2.49
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-cyclohexylpyrrolidin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 47067075
N-[4-(2,3-dimethylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
CID 120571735
[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55518345
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 119485568
(2,3-dimethylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 120571312
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
4-(2,3-dimethylpiperazine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 120569814
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 42916226
(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 32930849
(2,3-dimethylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 120571831
N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
CID 51932141

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride (CID 120572196) is (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride is CC1NCCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C1C.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride?
The InChIKey is MYXDSCCHMBRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S.ClH/c1-13-14(2)24(12-11-21-13)20(25)15-7-9-16(10-8-15)22-19-17-5-3-4-6-18(17)28(26,27)23-19;/h3-10,13-14,21H,11-12H2,1-2H3,(H,22,23);1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride has a molecular weight of 434.95 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone;hydrochloride is sourced from PubChem (CID 120572196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).