1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

C18H27ClN4O4S — CID 119393950

IUPAC1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCCN3CCNCC3)cc2S1(=O)=O.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-13(2)22-18(24)15-5-4-14(12-16(15)27(22,25)26)17(23)20-6-3-9-21-10-7-19-8-11-21;/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23);1H
InChIKeyQOGSHZWHFJRIRE-UHFFFAOYSA-N
MW430.96 g/mol
LogP0.69
Rot. Bonds6

About 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119393950) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID119393950
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC Name1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCCN3CCNCC3)cc2S1(=O)=O.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-13(2)22-18(24)15-5-4-14(12-16(15)27(22,25)26)17(23)20-6-3-9-21-10-7-19-8-11-21;/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23);1H
InChIKeyQOGSHZWHFJRIRE-UHFFFAOYSA-N
XLogP0.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119393951
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990
4-methylsulfanyl-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390747
3-hydroxy-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443390
2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 119391733
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 119390903
3-(methanesulfonamido)-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392350
N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119391119
2-oxo-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-quinoline-6-carboxamide;hydrochloride
CID 119391883
4-ethoxy-3-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392200

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119393950) is 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is CC(C)N1C(=O)c2ccc(C(=O)NCCCN3CCNCC3)cc2S1(=O)=O.Cl.
What is the InChIKey of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is QOGSHZWHFJRIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S.ClH/c1-13(2)22-18(24)15-5-4-14(12-16(15)27(22,25)26)17(23)20-6-3-9-21-10-7-19-8-11-21;/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23);1H.
What are the key properties of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119393950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).