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

C16H22ClN3O4S — CID 119513990

IUPAC1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCC3CCCN3)cc2S1(=O)=O.Cl
InChIInChI=1S/C16H21N3O4S.ClH/c1-10(2)19-16(21)13-6-5-11(8-14(13)24(19,22)23)15(20)18-9-12-4-3-7-17-12;/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3,(H,18,20);1H
InChIKeyPHELBHCBIDNHRD-UHFFFAOYSA-N
MW387.89 g/mol
LogP1.14
Rot. Bonds4

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

1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119513990) has the molecular formula C16H22ClN3O4S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID119513990
Molecular FormulaC16H22ClN3O4S
Molecular Weight387.89 g/mol
Exact Mass387.10
IUPAC Name1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCC3CCCN3)cc2S1(=O)=O.Cl
InChIInChI=1S/C16H21N3O4S.ClH/c1-10(2)19-16(21)13-6-5-11(8-14(13)24(19,22)23)15(20)18-9-12-4-3-7-17-12;/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3,(H,18,20);1H
InChIKeyPHELBHCBIDNHRD-UHFFFAOYSA-N
XLogP1.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
CID 119514890
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55854787
2-cyclohexyl-1,3-dioxo-N-(pyrrolidin-2-ylmethyl)isoindole-5-carboxamide
CID 119511117
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55845832
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119599882
4-methyl-3-piperidin-1-ylsulfonyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514288

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119513990) is 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride is CC(C)N1C(=O)c2ccc(C(=O)NCC3CCCN3)cc2S1(=O)=O.Cl.
What is the InChIKey of 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is PHELBHCBIDNHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S.ClH/c1-10(2)19-16(21)13-6-5-11(8-14(13)24(19,22)23)15(20)18-9-12-4-3-7-17-12;/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3,(H,18,20);1H.
What are the key properties of 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride?
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 387.89 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119513990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).