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

C16H22N2O4S — CID 98782089

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-phenoxyethanone
SMILESCN1C[C@H]2CCN(C(=O)COc3ccccc3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-17-11-13-7-9-18(10-8-15(13)23(17,20)21)16(19)12-22-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15-/m1/s1
InChIKeyMODZQRMPIKMWKV-UKRRQHHQSA-N
MW338.43 g/mol
LogP0.95
Rot. Bonds3

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-phenoxyethanone

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 (PubChem CID 98782089) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 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-phenoxyethanone.

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-phenoxyethanone
PubChem CID98782089
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
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-phenoxyethanone
SMILESCN1C[C@H]2CCN(C(=O)COc3ccccc3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-17-11-13-7-9-18(10-8-15(13)23(17,20)21)16(19)12-22-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15-/m1/s1
InChIKeyMODZQRMPIKMWKV-UKRRQHHQSA-N
XLogP0.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.95
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-phenoxyethanone 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
[(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
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]-3-(2-methylphenyl)propan-1-one
CID 124822045
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-4-(2-phenoxyacetyl)piperazine-1-carboxamide
CID 126426070
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[4-(2-methoxyethoxy)piperidin-1-yl]-2-phenoxyethanone
CID 91918267
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578

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-phenoxyethanone?
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-phenoxyethanone (CID 98782089) 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-phenoxyethanone.
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-phenoxyethanone?
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-phenoxyethanone is CN1C[C@H]2CCN(C(=O)COc3ccccc3)CC[C@H]2S1(=O)=O.
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-phenoxyethanone?
The InChIKey is MODZQRMPIKMWKV-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-17-11-13-7-9-18(10-8-15(13)23(17,20)21)16(19)12-22-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15-/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-phenoxyethanone?
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 has a molecular weight of 338.43 g/mol, XLogP of 0.95, 3 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-phenoxyethanone is sourced from PubChem (CID 98782089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).