3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride

C13H19ClN2O3S — CID 86777183

IUPAC3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
SMILESCl.NCC(C(=O)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C13H18N2O3S.ClH/c14-10-12(11-4-2-1-3-5-11)13(16)15-6-8-19(17,18)9-7-15;/h1-5,12H,6-10,14H2;1H
InChIKeyQNIPAMWVRAOHEK-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.41
Rot. Bonds3

About 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride

3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride (PubChem CID 86777183) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
PubChem CID86777183
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
SMILESCl.NCC(C(=O)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C13H18N2O3S.ClH/c14-10-12(11-4-2-1-3-5-11)13(16)15-6-8-19(17,18)9-7-15;/h1-5,12H,6-10,14H2;1H
InChIKeyQNIPAMWVRAOHEK-UHFFFAOYSA-N
XLogP0.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
CID 94888789
3-amino-1-(4-benzoylpiperazin-1-yl)-2-phenylpropan-1-one
CID 119683415
2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride
CID 119322888
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
3-amino-2-phenyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119707250
2-[1-(3-amino-2-phenylpropanoyl)piperidin-4-yl]acetamide;hydrochloride
CID 119727574
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152
ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516688
3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119874478
3-amino-1-(2-methylmorpholin-4-yl)-2-phenylpropan-1-one
CID 62877976

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride (CID 86777183) is 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride is Cl.NCC(C(=O)N1CCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride?
The InChIKey is QNIPAMWVRAOHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c14-10-12(11-4-2-1-3-5-11)13(16)15-6-8-19(17,18)9-7-15;/h1-5,12H,6-10,14H2;1H.
What are the key properties of 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride?
3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 86777183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).