2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone

C15H26N2O2S — CID 120935565

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone
SMILESNCC1(C(=O)N2CCSC3CCCCC32)CCOCC1
InChIInChI=1S/C15H26N2O2S/c16-11-15(5-8-19-9-6-15)14(18)17-7-10-20-13-4-2-1-3-12(13)17/h12-13H,1-11,16H2
InChIKeyKWRNIDNKVLUNKV-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.63
Rot. Bonds2

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone (PubChem CID 120935565) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone
PubChem CID120935565
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone
SMILESNCC1(C(=O)N2CCSC3CCCCC32)CCOCC1
InChIInChI=1S/C15H26N2O2S/c16-11-15(5-8-19-9-6-15)14(18)17-7-10-20-13-4-2-1-3-12(13)17/h12-13H,1-11,16H2
InChIKeyKWRNIDNKVLUNKV-UHFFFAOYSA-N
XLogP1.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone with MolForge

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 115439257
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-2-(oxan-4-yl)ethanone
CID 120795256
1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid
CID 115439352
[4-(aminomethyl)oxan-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 62367937
[4-(aminomethyl)oxan-4-yl]-(2,3-dimethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120937073
[4-(aminomethyl)oxan-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 115439243
ethyl 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylate
CID 115439298
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone
CID 82747221
[4-(aminomethyl)oxan-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 120921219
[4-(aminomethyl)oxan-4-yl]-cyclopentylmethanone
CID 116602976
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(aminomethyl)oxan-4-yl]methanone;hydrochloride
CID 120933101
[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112624832

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone (CID 120935565) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone is NCC1(C(=O)N2CCSC3CCCCC32)CCOCC1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone?
The InChIKey is KWRNIDNKVLUNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c16-11-15(5-8-19-9-6-15)14(18)17-7-10-20-13-4-2-1-3-12(13)17/h12-13H,1-11,16H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone has a molecular weight of 298.45 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone is sourced from PubChem (CID 120935565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).