(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one

C19H27N3O3S — CID 138543797

IUPAC(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one
SMILESCC1(C)C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)[C@H]1CC(=O)N2
InChIInChI=1S/C19H27N3O3S/c1-19(2)12-14-13-22(17(19)11-18(23)20-14)16-5-3-15(4-6-16)21-7-9-26(24,25)10-8-21/h3-6,14,17H,7-13H2,1-2H3,(H,20,23)/t14-,17+/m1/s1
InChIKeyIYOFGUQFYOTAAH-PBHICJAKSA-N
MW377.51 g/mol
LogP1.41
Rot. Bonds2

About (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one

(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one (PubChem CID 138543797) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one.

Molecular Properties

Compound Name(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one
PubChem CID138543797
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one
SMILESCC1(C)C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)[C@H]1CC(=O)N2
InChIInChI=1S/C19H27N3O3S/c1-19(2)12-14-13-22(17(19)11-18(23)20-14)16-5-3-15(4-6-16)21-7-9-26(24,25)10-8-21/h3-6,14,17H,7-13H2,1-2H3,(H,20,23)/t14-,17+/m1/s1
InChIKeyIYOFGUQFYOTAAH-PBHICJAKSA-N
XLogP1.41
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one?
The IUPAC name of (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one (CID 138543797) is (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one.
What is the SMILES notation for (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one?
The canonical SMILES for (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one is CC1(C)C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)[C@H]1CC(=O)N2.
What is the InChIKey of (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one?
The InChIKey is IYOFGUQFYOTAAH-PBHICJAKSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-19(2)12-14-13-22(17(19)11-18(23)20-14)16-5-3-15(4-6-16)21-7-9-26(24,25)10-8-21/h3-6,14,17H,7-13H2,1-2H3,(H,20,23)/t14-,17+/m1/s1.
What are the key properties of (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one?
(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one has a molecular weight of 377.51 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one is sourced from PubChem (CID 138543797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).