3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride

C19H29Cl2N3O3S — CID 119638178

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride (PubChem CID 119638178) has the molecular formula C19H29Cl2N3O3S and a molecular weight of 450.43 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride
• PubChem CID: 119638178
• Molecular Formula: C19H29Cl2N3O3S
• Molecular Weight: 450.43 g/mol
• Exact Mass: 449.13
• IUPAC Name: 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride
• SMILES: Cl.Cl.O=C(c1cccc(CN2CCS(=O)(=O)CC2)c1)N1CCC2CCC(C1)N2
• InChI: InChI=1S/C19H27N3O3S.2ClH/c23-19(22-7-6-17-4-5-18(14-22)20-17)16-3-1-2-15(12-16)13-21-8-10-26(24,25)11-9-21;;/h1-3,12,17-18,20H,4-11,13-14H2;2*1H
• InChIKey: QLLWMIVKTLNQFM-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride?

The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride (CID 119638178) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride.

What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride?

The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1cccc(CN2CCS(=O)(=O)CC2)c1)N1CCC2CCC(C1)N2.

What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride?

The InChIKey is QLLWMIVKTLNQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S.2ClH/c23-19(22-7-6-17-4-5-18(14-22)20-17)16-3-1-2-15(12-16)13-21-8-10-26(24,25)11-9-21;;/h1-3,12,17-18,20H,4-11,13-14H2;2*1H.

What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride?

3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride has a molecular weight of 450.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119638178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).