N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride

C18H27ClN4O3S — CID 119653830

IUPACN-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-18(2,11-19)12-21(3)17(23)14-8-6-10-22(14)16-13-7-4-5-9-15(13)26(24,25)20-16;/h4-5,7,9,14H,6,8,10-12,19H2,1-3H3;1H
InChIKeyIUODIPYPHCKWCE-UHFFFAOYSA-N
MW414.96 g/mol
LogP1.47
Rot. Bonds4

About N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119653830) has the molecular formula C18H27ClN4O3S and a molecular weight of 414.96 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID119653830
Molecular FormulaC18H27ClN4O3S
Molecular Weight414.96 g/mol
Exact Mass414.15
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-18(2,11-19)12-21(3)17(23)14-8-6-10-22(14)16-13-7-4-5-9-15(13)26(24,25)20-16;/h4-5,7,9,14H,6,8,10-12,19H2,1-3H3;1H
InChIKeyIUODIPYPHCKWCE-UHFFFAOYSA-N
XLogP1.47
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 119653830) is N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride is CN(CC(C)(C)CN)C(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is IUODIPYPHCKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.ClH/c1-18(2,11-19)12-21(3)17(23)14-8-6-10-22(14)16-13-7-4-5-9-15(13)26(24,25)20-16;/h4-5,7,9,14H,6,8,10-12,19H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119653830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).