[(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C22H33N3O4S — CID 124827103

IUPAC[(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cccc([C@@H]2C[C@@H](C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)N(C)S(=O)(=O)N2)c1
InChIInChI=1S/C22H33N3O4S/c1-21(2)11-16-12-22(3,13-21)14-25(16)20(26)19-10-18(23-30(27,28)24(19)4)15-7-6-8-17(9-15)29-5/h6-9,16,18-19,23H,10-14H2,1-5H3/t16-,18+,19+,22+/m1/s1
InChIKeyFVEOZUYOASIHGX-ONZODILHSA-N
MW435.59 g/mol
LogP2.70
Rot. Bonds3

About [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 124827103) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID124827103
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name[(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cccc([C@@H]2C[C@@H](C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)N(C)S(=O)(=O)N2)c1
InChIInChI=1S/C22H33N3O4S/c1-21(2)11-16-12-22(3,13-21)14-25(16)20(26)19-10-18(23-30(27,28)24(19)4)15-7-6-8-17(9-15)29-5/h6-9,16,18-19,23H,10-14H2,1-5H3/t16-,18+,19+,22+/m1/s1
InChIKeyFVEOZUYOASIHGX-ONZODILHSA-N
XLogP2.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Related Compounds

[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 95196534
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methoxybenzoate
CID 7703289
[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42665834
(2-amino-4-methoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110451511
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899306
5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 98432138
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
2-(3-methoxyphenyl)-4,4-dimethylpyrrolidine
CID 83638655
3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23935366
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4240536
[3-(furan-2-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1053483

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 124827103) is [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cccc([C@@H]2C[C@@H](C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)N(C)S(=O)(=O)N2)c1.
What is the InChIKey of [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is FVEOZUYOASIHGX-ONZODILHSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-21(2)11-16-12-22(3,13-21)14-25(16)20(26)19-10-18(23-30(27,28)24(19)4)15-7-6-8-17(9-15)29-5/h6-9,16,18-19,23H,10-14H2,1-5H3/t16-,18+,19+,22+/m1/s1.
What are the key properties of [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 435.59 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 124827103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).