methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate

C16H25NO3S — CID 65171287

IUPACmethyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C16H25NO3S/c1-20-15(18)13-8-21(19)9-14(17-13)16-5-10-2-11(6-16)4-12(3-10)7-16/h10-14,17H,2-9H2,1H3
InChIKeyQVRNVXQCSBOYBV-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.46
Rot. Bonds2

About methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate

methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate (PubChem CID 65171287) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate
PubChem CID65171287
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Namemethyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C16H25NO3S/c1-20-15(18)13-8-21(19)9-14(17-13)16-5-10-2-11(6-16)4-12(3-10)7-16/h10-14,17H,2-9H2,1H3
InChIKeyQVRNVXQCSBOYBV-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate 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 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate
CID 65171134
methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170988
methyl 1-oxo-5-(2,4,6-trimethylphenyl)-1,4-thiazinane-3-carboxylate
CID 65170984
methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170989
3-(1-adamantyl)-1,4-thiazepane 1-oxide
CID 66219264
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 28775163
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
methyl 1-azaspiro[3.4]octane-2-carboxylate
CID 167715027
methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 43811016
methyl 6-methyl-1-oxo-5-thiophen-2-yl-1,4-thiazinane-3-carboxylate
CID 65171489

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate (CID 65171287) is methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)CC(C23CC4CC(CC(C4)C2)C3)N1.
What is the InChIKey of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The InChIKey is QVRNVXQCSBOYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-20-15(18)13-8-21(19)9-14(17-13)16-5-10-2-11(6-16)4-12(3-10)7-16/h10-14,17H,2-9H2,1H3.
What are the key properties of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65171287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).