4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide

C19H29N3O2S — CID 138543752

IUPAC4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C19H29N3O2S/c1-19(2)11-15-12-20-13-18(19)22(14-15)17-5-3-16(4-6-17)21-7-9-25(23,24)10-8-21/h3-6,15,18,20H,7-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyJTWHOVVXYDDRDZ-CRAIPNDOSA-N
MW363.53 g/mol
LogP1.75
Rot. Bonds2

About 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide

4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 138543752) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID138543752
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C19H29N3O2S/c1-19(2)11-15-12-20-13-18(19)22(14-15)17-5-3-16(4-6-17)21-7-9-25(23,24)10-8-21/h3-6,15,18,20H,7-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyJTWHOVVXYDDRDZ-CRAIPNDOSA-N
XLogP1.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.75
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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Related Compounds

(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane
CID 163653681
4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine
CID 138543852
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 138551718
(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220706
(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220791
(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
4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 147274255
2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 162699545
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone
CID 155220820
2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone
CID 146613430
1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
CID 157200839
9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine
CID 142556135

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 138543752) is 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide is CC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.
What is the InChIKey of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is JTWHOVVXYDDRDZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-19(2)11-15-12-20-13-18(19)22(14-15)17-5-3-16(4-6-17)21-7-9-25(23,24)10-8-21/h3-6,15,18,20H,7-14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 363.53 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 138543752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).