1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride

C12H23ClN2O2S — CID 120992044

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCSC2CCCCC21.Cl
InChIInChI=1S/C12H22N2O2S.ClH/c1-16-8-9(13)12(15)14-6-7-17-11-5-3-2-4-10(11)14;/h9-11H,2-8,13H2,1H3;1H
InChIKeyIAQLODMCKLDYFR-UHFFFAOYSA-N
MW294.85 g/mol
LogP1.27
Rot. Bonds3

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride (PubChem CID 120992044) has the molecular formula C12H23ClN2O2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride
PubChem CID120992044
Molecular FormulaC12H23ClN2O2S
Molecular Weight294.85 g/mol
Exact Mass294.12
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCSC2CCCCC21.Cl
InChIInChI=1S/C12H22N2O2S.ClH/c1-16-8-9(13)12(15)14-6-7-17-11-5-3-2-4-10(11)14;/h9-11H,2-8,13H2,1H3;1H
InChIKeyIAQLODMCKLDYFR-UHFFFAOYSA-N
XLogP1.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
2-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 81088765
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-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-amino-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119807391
2-amino-3-methoxy-1-(3-methylthiomorpholin-4-yl)propan-1-one
CID 81088355
4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 120992526
1-(2-amino-3-methoxypropanoyl)pyrrolidine-2-carboxamide
CID 81081543
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one
CID 119807382
2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 120990207
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119807411
1-(2-amino-3-methoxypropanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 81102347

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride (CID 120992044) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride is COCC(N)C(=O)N1CCSC2CCCCC21.Cl.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride?
The InChIKey is IAQLODMCKLDYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S.ClH/c1-16-8-9(13)12(15)14-6-7-17-11-5-3-2-4-10(11)14;/h9-11H,2-8,13H2,1H3;1H.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride has a molecular weight of 294.85 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride is sourced from PubChem (CID 120992044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).