1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone

C11H20N2O4S — CID 97441111

IUPAC1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C11H20N2O4S/c1-12-7-9-3-5-13(11(14)8-17-2)6-4-10(9)18(12,15)16/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDIOFIIUPTJHVGS-NXEZZACHSA-N
MW276.36 g/mol
LogP-0.48
Rot. Bonds2

About 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone

1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone (PubChem CID 97441111) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone
PubChem CID97441111
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C11H20N2O4S/c1-12-7-9-3-5-13(11(14)8-17-2)6-4-10(9)18(12,15)16/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDIOFIIUPTJHVGS-NXEZZACHSA-N
XLogP-0.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone
CID 124815139
1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-phenoxyethanone
CID 98782089
2-methoxy-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 145013525
1-[(3aS,8aS)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]ethanone
CID 124789235
[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-phenylmethanone
CID 124819285
methyl 4-[(3aR,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-4-oxobutanoate
CID 97441134
(3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125227580
1-(3,4-dimethylpiperidin-1-yl)-2-methoxyethanone
CID 115871790
4-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91916509
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
2-methoxy-1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 95562754
2-methoxy-1-[4-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 95562753

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone (CID 97441111) is 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone?
The InChIKey is DIOFIIUPTJHVGS-NXEZZACHSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-12-7-9-3-5-13(11(14)8-17-2)6-4-10(9)18(12,15)16/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone?
1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone has a molecular weight of 276.36 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone is sourced from PubChem (CID 97441111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).