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

C18H24ClN3O5S — CID 119550211

IUPACN-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCN(C(=O)c1ccc2c(c1)S(=O)(=O)N(CC1CCCO1)C2=O)C1CCNC1.Cl
InChIInChI=1S/C18H23N3O5S.ClH/c1-20(13-6-7-19-10-13)17(22)12-4-5-15-16(9-12)27(24,25)21(18(15)23)11-14-3-2-8-26-14;/h4-5,9,13-14,19H,2-3,6-8,10-11H2,1H3;1H
InChIKeyMIHBNYRQSZKBIS-UHFFFAOYSA-N
MW429.93 g/mol
LogP0.87
Rot. Bonds4

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

N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119550211) has the molecular formula C18H24ClN3O5S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID119550211
Molecular FormulaC18H24ClN3O5S
Molecular Weight429.93 g/mol
Exact Mass429.11
IUPAC NameN-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCN(C(=O)c1ccc2c(c1)S(=O)(=O)N(CC1CCCO1)C2=O)C1CCNC1.Cl
InChIInChI=1S/C18H23N3O5S.ClH/c1-20(13-6-7-19-10-13)17(22)12-4-5-15-16(9-12)27(24,25)21(18(15)23)11-14-3-2-8-26-14;/h4-5,9,13-14,19H,2-3,6-8,10-11H2,1H3;1H
InChIKeyMIHBNYRQSZKBIS-UHFFFAOYSA-N
XLogP0.87
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one
CID 125119743
N,2-dimethyl-1,3-dioxo-N-pyrrolidin-3-ylisoindole-5-carboxamide;hydrochloride
CID 119552387
N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
CID 119521590
2-(2-methoxyethyl)-1,1,3-trioxo-N-propyl-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide
CID 119531761
N,3,4-trimethyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554368
2-butyl-N-methyl-1,3-dioxo-N-pyrrolidin-3-ylisoindole-5-carboxamide
CID 119553699
N-methyl-9,10,10-trioxo-N-piperidin-4-ylthioxanthene-3-carboxamide;hydrochloride
CID 119442179
N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176731387
2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120557018
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552052
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-pyrrolidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119534575
N-methyl-4-[methyl(propyl)amino]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119554876

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119550211) is N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is CN(C(=O)c1ccc2c(c1)S(=O)(=O)N(CC1CCCO1)C2=O)C1CCNC1.Cl.
What is the InChIKey of N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is MIHBNYRQSZKBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S.ClH/c1-20(13-6-7-19-10-13)17(22)12-4-5-15-16(9-12)27(24,25)21(18(15)23)11-14-3-2-8-26-14;/h4-5,9,13-14,19H,2-3,6-8,10-11H2,1H3;1H.
What are the key properties of N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 429.93 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119550211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).