N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride

C17H23ClN4O3S — CID 119455932

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
SMILESCN(CC(=O)NC1CC2CCC(C1)N2)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-21(17-14-4-2-3-5-15(14)25(23,24)20-17)10-16(22)19-13-8-11-6-7-12(9-13)18-11;/h2-5,11-13,18H,6-10H2,1H3,(H,19,22);1H
InChIKeyUJRMTCZSGOKBRZ-UHFFFAOYSA-N
MW398.92 g/mol
LogP0.89
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride (PubChem CID 119455932) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
PubChem CID119455932
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
SMILESCN(CC(=O)NC1CC2CCC(C1)N2)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-21(17-14-4-2-3-5-15(14)25(23,24)20-17)10-16(22)19-13-8-11-6-7-12(9-13)18-11;/h2-5,11-13,18H,6-10H2,1H3,(H,19,22);1H
InChIKeyUJRMTCZSGOKBRZ-UHFFFAOYSA-N
XLogP0.89
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride (CID 119455932) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride is CN(CC(=O)NC1CC2CCC(C1)N2)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
The InChIKey is UJRMTCZSGOKBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c1-21(17-14-4-2-3-5-15(14)25(23,24)20-17)10-16(22)19-13-8-11-6-7-12(9-13)18-11;/h2-5,11-13,18H,6-10H2,1H3,(H,19,22);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride is sourced from PubChem (CID 119455932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).