N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride

C19H22ClN3O3S — CID 119457098

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C19H21N3O3S.ClH/c23-18(21-15-9-13-7-8-14(10-15)20-13)11-22-16-5-1-3-12-4-2-6-17(19(12)16)26(22,24)25;/h1-6,13-15,20H,7-11H2,(H,21,23);1H
InChIKeyBAOGDTQWEYVEEZ-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.17
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride (PubChem CID 119457098) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
PubChem CID119457098
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C19H21N3O3S.ClH/c23-18(21-15-9-13-7-8-14(10-15)20-13)11-22-16-5-1-3-12-4-2-6-17(19(12)16)26(22,24)25;/h1-6,13-15,20H,7-11H2,(H,21,23);1H
InChIKeyBAOGDTQWEYVEEZ-UHFFFAOYSA-N
XLogP2.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride (CID 119457098) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride is Cl.O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CC2CCC(C1)N2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride?
The InChIKey is BAOGDTQWEYVEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.ClH/c23-18(21-15-9-13-7-8-14(10-15)20-13)11-22-16-5-1-3-12-4-2-6-17(19(12)16)26(22,24)25;/h1-6,13-15,20H,7-11H2,(H,21,23);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride has a molecular weight of 407.92 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 119457098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).