(3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride

C14H25ClN2O3S — CID 119796384

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
SMILESCC1C(C)S(=O)(=O)CCN1C(=O)C1C2CCC(C2)C1N.Cl
InChIInChI=1S/C14H24N2O3S.ClH/c1-8-9(2)20(18,19)6-5-16(8)14(17)12-10-3-4-11(7-10)13(12)15;/h8-13H,3-7,15H2,1-2H3;1H
InChIKeyPYGXBHSWVYHAHI-UHFFFAOYSA-N
MW336.89 g/mol
LogP0.82
Rot. Bonds1

About (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride

(3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride (PubChem CID 119796384) has the molecular formula C14H25ClN2O3S and a molecular weight of 336.89 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
PubChem CID119796384
Molecular FormulaC14H25ClN2O3S
Molecular Weight336.89 g/mol
Exact Mass336.13
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
SMILESCC1C(C)S(=O)(=O)CCN1C(=O)C1C2CCC(C2)C1N.Cl
InChIInChI=1S/C14H24N2O3S.ClH/c1-8-9(2)20(18,19)6-5-16(8)14(17)12-10-3-4-11(7-10)13(12)15;/h8-13H,3-7,15H2,1-2H3;1H
InChIKeyPYGXBHSWVYHAHI-UHFFFAOYSA-N
XLogP0.82
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

(3-aminocyclopentyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 119796383
(3-amino-2-bicyclo[2.2.1]heptanyl)-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 71047045
[1-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride
CID 119738138
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119399343
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-bicyclo[2.2.1]heptanyl)methanone
CID 102726157
(3-amino-2-bicyclo[2.2.1]heptanyl)-thiomorpholin-4-ylmethanone;hydrochloride
CID 119705162
(3-amino-2-bicyclo[2.2.1]heptanyl)-(2-methylthiomorpholin-4-yl)methanone;hydrochloride
CID 119774183
(3-amino-2-bicyclo[2.2.1]heptanyl)-(3-methyl-3-propylpiperidin-1-yl)methanone;hydrochloride
CID 119791962
[4-(aminomethyl)phenyl]-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 119330761
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 43865924
(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 67196901
(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120934209

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride (CID 119796384) is (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride is CC1C(C)S(=O)(=O)CCN1C(=O)C1C2CCC(C2)C1N.Cl.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The InChIKey is PYGXBHSWVYHAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S.ClH/c1-8-9(2)20(18,19)6-5-16(8)14(17)12-10-3-4-11(7-10)13(12)15;/h8-13H,3-7,15H2,1-2H3;1H.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
(3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride has a molecular weight of 336.89 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119796384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).