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

C12H22N2O4S — CID 124789235

IUPAC1-[(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
SMILESCOCCN1C[C@@H]2CCN(C(C)=O)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-10(15)13-5-3-11-9-14(7-8-18-2)19(16,17)12(11)4-6-13/h11-12H,3-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyCRZNJSAQDCDSAB-RYUDHWBXSA-N
MW290.38 g/mol
LogP-0.09
Rot. Bonds3

About 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

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 (PubChem CID 124789235) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124789235
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name1-[(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
SMILESCOCCN1C[C@@H]2CCN(C(C)=O)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-10(15)13-5-3-11-9-14(7-8-18-2)19(16,17)12(11)4-6-13/h11-12H,3-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyCRZNJSAQDCDSAB-RYUDHWBXSA-N
XLogP-0.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 97407051
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-methoxyethanone
CID 97441111
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
[(3aR,8aR)-1,1-dioxo-2-(2-phenylethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97441001
(3aS,8aS)-N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125244277
[(3aR,8aR)-2-[2-(4-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441046
(3aR,8aR)-N-cyclopentyl-2-[2-(3-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441023
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 62478946
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97440903
(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125237883
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C[C@@H]2CCN(C(C)=O)CC[C@@H]2S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is CRZNJSAQDCDSAB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-10(15)13-5-3-11-9-14(7-8-18-2)19(16,17)12(11)4-6-13/h11-12H,3-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 290.38 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124789235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).