2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride

C18H31ClN2OS — CID 120992046

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N1CCSC3CCCCC31)C2
InChIInChI=1S/C18H30N2OS.ClH/c19-17-12-4-3-5-13(17)11-14(10-12)18(21)20-8-9-22-16-7-2-1-6-15(16)20;/h12-17H,1-11,19H2;1H
InChIKeySRBCIRWFZKJASX-UHFFFAOYSA-N
MW358.98 g/mol
LogP3.45
Rot. Bonds1

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride (PubChem CID 120992046) has the molecular formula C18H31ClN2OS and a molecular weight of 358.98 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride
PubChem CID120992046
Molecular FormulaC18H31ClN2OS
Molecular Weight358.98 g/mol
Exact Mass358.18
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N1CCSC3CCCCC31)C2
InChIInChI=1S/C18H30N2OS.ClH/c19-17-12-4-3-5-13(17)11-14(10-12)18(21)20-8-9-22-16-7-2-1-6-15(16)20;/h12-17H,1-11,19H2;1H
InChIKeySRBCIRWFZKJASX-UHFFFAOYSA-N
XLogP3.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.98
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120636655
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119807395
2-[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-2-yl]acetamide;hydrochloride
CID 120993476
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone
CID 119807396
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
(9-amino-3-bicyclo[3.3.1]nonanyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120987548
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride
CID 119686901
(9-amino-3-bicyclo[3.3.1]nonanyl)-morpholin-4-ylmethanone;hydrochloride
CID 120983451
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride
CID 120991549
[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 120990209

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride (CID 120992046) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)N1CCSC3CCCCC31)C2.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride?
The InChIKey is SRBCIRWFZKJASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS.ClH/c19-17-12-4-3-5-13(17)11-14(10-12)18(21)20-8-9-22-16-7-2-1-6-15(16)20;/h12-17H,1-11,19H2;1H.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride has a molecular weight of 358.98 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride is sourced from PubChem (CID 120992046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).