[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C17H28N2O2S2 — CID 95573600

IUPAC[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)N2CCO[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C17H28N2O2S2/c1-13-6-8-18(9-7-13)17(22)23-12-16(20)19-10-11-21-15-5-3-2-4-14(15)19/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyVBXQAUVPFDPAKM-LSDHHAIUSA-N
MW356.56 g/mol
LogP2.91
Rot. Bonds2

About [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 95573600) has the molecular formula C17H28N2O2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID95573600
Molecular FormulaC17H28N2O2S2
Molecular Weight356.56 g/mol
Exact Mass356.16
IUPAC Name[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)N2CCO[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C17H28N2O2S2/c1-13-6-8-18(9-7-13)17(22)23-12-16(20)19-10-11-21-15-5-3-2-4-14(15)19/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyVBXQAUVPFDPAKM-LSDHHAIUSA-N
XLogP2.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate 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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 134066141
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
CID 145372138
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 2560524
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate
CID 4008886
methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
CID 100909929
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]ethanone
CID 55852997
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(1-aminocyclohexyl)ethanone
CID 64677938
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119733972
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 95573600) is [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is CC1CCN(C(=S)SCC(=O)N2CCO[C@@H]3CCCC[C@@H]32)CC1.
What is the InChIKey of [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is VBXQAUVPFDPAKM-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N2O2S2/c1-13-6-8-18(9-7-13)17(22)23-12-16(20)19-10-11-21-15-5-3-2-4-14(15)19/h13-15H,2-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 356.56 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 95573600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).