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

C16H28N2O5S — CID 97441134

IUPACmethyl 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
SMILESCOC(=O)CCC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C16H28N2O5S/c1-12(2)10-18-11-13-6-8-17(9-7-14(13)24(18,21)22)15(19)4-5-16(20)23-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyXFJGTBYRERMKGJ-ZIAGYGMSSA-N
MW360.48 g/mol
LogP0.85
Rot. Bonds5

About 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

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 (PubChem CID 97441134) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID97441134
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Namemethyl 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
SMILESCOC(=O)CCC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C16H28N2O5S/c1-12(2)10-18-11-13-6-8-17(9-7-14(13)24(18,21)22)15(19)4-5-16(20)23-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyXFJGTBYRERMKGJ-ZIAGYGMSSA-N
XLogP0.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
CID 134071376
[(3aS,8aR)-2-(2-methylpropyl)-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 134689585
[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 125212157
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
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
methyl 4-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817694
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
(3aR,8aR)-2-(2-methylpropyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97441138
(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
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110796986
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
methyl 4-[4-(ethylsulfonylamino)piperidin-1-yl]-4-oxobutanoate
CID 110819833

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of 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?
The InChIKey is XFJGTBYRERMKGJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-12(2)10-18-11-13-6-8-17(9-7-14(13)24(18,21)22)15(19)4-5-16(20)23-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 360.48 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97441134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).