(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide

C17H23N3O4S — CID 97441571

IUPAC(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
SMILESCCN1C[C@@]23CN(C(=O)Nc4ccccc4C)C[C@@H](C[C@@H]2S1(=O)=O)O3
InChIInChI=1S/C17H23N3O4S/c1-3-20-11-17-10-19(9-13(24-17)8-15(17)25(20,22)23)16(21)18-14-7-5-4-6-12(14)2/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,21)/t13-,15+,17+/m1/s1
InChIKeyHEBHBMQXYZRKQJ-KMFMINBZSA-N
MW365.46 g/mol
LogP1.40
Rot. Bonds2

About (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide

(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide (PubChem CID 97441571) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
PubChem CID97441571
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
SMILESCCN1C[C@@]23CN(C(=O)Nc4ccccc4C)C[C@@H](C[C@@H]2S1(=O)=O)O3
InChIInChI=1S/C17H23N3O4S/c1-3-20-11-17-10-19(9-13(24-17)8-15(17)25(20,22)23)16(21)18-14-7-5-4-6-12(14)2/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,21)/t13-,15+,17+/m1/s1
InChIKeyHEBHBMQXYZRKQJ-KMFMINBZSA-N
XLogP1.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide with MolForge

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Related Compounds

(1R,5R,7S)-N-(2-methylphenyl)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 133142275
[(1S,5S,7R)-3-benzyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441471
(1S,5S,7R)-4,4-dioxo-N-(2-phenylethyl)-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171673076
2-[1-[(2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64616406
1-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441642
1-[(1R,5R,7S)-3-[2-(3-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-methylpropan-1-one
CID 133142610
N-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 169493392
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133136864
[(1S,5S,7R)-3-[2-(4-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 97441553
N-(2-methylphenyl)-3-piperidin-1-ylazetidine-1-carboxamide
CID 23140153
(1R,4R)-N-(2-methylphenyl)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 95985402

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The IUPAC name of (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide (CID 97441571) is (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide.
What is the SMILES notation for (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The canonical SMILES for (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide is CCN1C[C@@]23CN(C(=O)Nc4ccccc4C)C[C@@H](C[C@@H]2S1(=O)=O)O3.
What is the InChIKey of (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The InChIKey is HEBHBMQXYZRKQJ-KMFMINBZSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-20-11-17-10-19(9-13(24-17)8-15(17)25(20,22)23)16(21)18-14-7-5-4-6-12(14)2/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,21)/t13-,15+,17+/m1/s1.
What are the key properties of (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide is sourced from PubChem (CID 97441571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).