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

C17H31ClN2OS — CID 119807411

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCSC2CCCCC21)C1CCNCC1.Cl
InChIInChI=1S/C17H30N2OS.ClH/c1-13(14-6-8-18-9-7-14)12-17(20)19-10-11-21-16-5-3-2-4-15(16)19;/h13-16,18H,2-12H2,1H3;1H
InChIKeyZSXSOZOOIWUZBG-UHFFFAOYSA-N
MW346.97 g/mol
LogP3.32
Rot. Bonds3

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

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride (PubChem CID 119807411) has the molecular formula C17H31ClN2OS and a molecular weight of 346.97 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
PubChem CID119807411
Molecular FormulaC17H31ClN2OS
Molecular Weight346.97 g/mol
Exact Mass346.18
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCSC2CCCCC21)C1CCNCC1.Cl
InChIInChI=1S/C17H30N2OS.ClH/c1-13(14-6-8-18-9-7-14)12-17(20)19-10-11-21-16-5-3-2-4-15(16)19;/h13-16,18H,2-12H2,1H3;1H
InChIKeyZSXSOZOOIWUZBG-UHFFFAOYSA-N
XLogP3.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.97
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119733999
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119764071
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
1-(3-phenylthiomorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119708943
N-cyclohexyl-4-(3-piperidin-4-ylbutanoyl)piperazine-1-carboxamide;hydrochloride
CID 119727435
3-piperidin-4-yl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 119876029
1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119784917
1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119695966
3-piperidin-4-yl-1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119874118
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119671942
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119837290

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)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The IUPAC name of 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) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-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)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCSC2CCCCC21)C1CCNCC1.Cl.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The InChIKey is ZSXSOZOOIWUZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS.ClH/c1-13(14-6-8-18-9-7-14)12-17(20)19-10-11-21-16-5-3-2-4-15(16)19;/h13-16,18H,2-12H2,1H3;1H.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride has a molecular weight of 346.97 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)-3-piperidin-4-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).