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

C18H27ClN2OS — CID 119807391

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-amino-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCSC2CCCCC21)C(N)c1ccccc1.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-13(17(19)14-7-3-2-4-8-14)18(21)20-11-12-22-16-10-6-5-9-15(16)20;/h2-4,7-8,13,15-17H,5-6,9-12,19H2,1H3;1H
InChIKeyBIYHEQJNSLQRCG-UHFFFAOYSA-N
MW354.95 g/mol
LogP3.63
Rot. Bonds3

About 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

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 (PubChem CID 119807391) has the molecular formula C18H27ClN2OS and a molecular weight of 354.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-amino-2-methyl-3-phenylpropan-1-one;hydrochloride
PubChem CID119807391
Molecular FormulaC18H27ClN2OS
Molecular Weight354.95 g/mol
Exact Mass354.15
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-amino-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCSC2CCCCC21)C(N)c1ccccc1.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-13(17(19)14-7-3-2-4-8-14)18(21)20-11-12-22-16-10-6-5-9-15(16)20;/h2-4,7-8,13,15-17H,5-6,9-12,19H2,1H3;1H
InChIKeyBIYHEQJNSLQRCG-UHFFFAOYSA-N
XLogP3.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.95
LogP ≤ 53.63
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-amino-2-methyl-3-phenylpropan-1-one;hydrochloride with MolForge

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Launch Full Analysis

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
3-amino-2-methyl-1-(3-methylthiomorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119785840
1-(3-amino-2-methyl-3-phenylpropanoyl)piperidine-2-carboxamide;hydrochloride
CID 119685223
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
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
3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 107217984
1-(3-amino-2-methyl-3-phenylpropanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 80546825
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 80549892
(4R)-3-(3-amino-2-methyl-3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 80552142
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119871606
3-amino-1-(2,6-dimethylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 80551725

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-amino-2-methyl-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)N1CCSC2CCCCC21)C(N)c1ccccc1.Cl.
What is the InChIKey of 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?
The InChIKey is BIYHEQJNSLQRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS.ClH/c1-13(17(19)14-7-3-2-4-8-14)18(21)20-11-12-22-16-10-6-5-9-15(16)20;/h2-4,7-8,13,15-17H,5-6,9-12,19H2,1H3;1H.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-amino-2-methyl-3-phenylpropan-1-one;hydrochloride?
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 has a molecular weight of 354.95 g/mol, XLogP of 3.63, 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-amino-2-methyl-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119807391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).