1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

C16H22ClN3O4S — CID 119389740

IUPAC1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)c2ccc(C(=O)NC3CCNCC3)cc2S1(=O)=O.Cl
InChIInChI=1S/C16H21N3O4S.ClH/c1-10(2)19-16(21)13-4-3-11(9-14(13)24(19,22)23)15(20)18-12-5-7-17-8-6-12;/h3-4,9-10,12,17H,5-8H2,1-2H3,(H,18,20);1H
InChIKeyBRXNEXYTZLKKLG-UHFFFAOYSA-N
MW387.89 g/mol
LogP1.14
Rot. Bonds3

About 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119389740) has the molecular formula C16H22ClN3O4S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID119389740
Molecular FormulaC16H22ClN3O4S
Molecular Weight387.89 g/mol
Exact Mass387.10
IUPAC Name1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)c2ccc(C(=O)NC3CCNCC3)cc2S1(=O)=O.Cl
InChIInChI=1S/C16H21N3O4S.ClH/c1-10(2)19-16(21)13-4-3-11(9-14(13)24(19,22)23)15(20)18-12-5-7-17-8-6-12;/h3-4,9-10,12,17H,5-8H2,1-2H3,(H,18,20);1H
InChIKeyBRXNEXYTZLKKLG-UHFFFAOYSA-N
XLogP1.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119393950
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990
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
N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55854787
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride
CID 120572023
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60531543
methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
CID 55865340
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
N-(5-fluoro-2-methylphenyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524060
2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120557018

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119389740) is 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is CC(C)N1C(=O)c2ccc(C(=O)NC3CCNCC3)cc2S1(=O)=O.Cl.
What is the InChIKey of 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is BRXNEXYTZLKKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S.ClH/c1-10(2)19-16(21)13-4-3-11(9-14(13)24(19,22)23)15(20)18-12-5-7-17-8-6-12;/h3-4,9-10,12,17H,5-8H2,1-2H3,(H,18,20);1H.
What are the key properties of 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 387.89 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119389740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).