2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride

C13H19ClN2O3S — CID 120668250

IUPAC2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCS(=O)(=O)CC2)cc1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-10-2-4-11(5-3-10)12(14)13(16)15-6-8-19(17,18)9-7-15;/h2-5,12H,6-9,14H2,1H3;1H
InChIKeyBKPPZWIAIRISMJ-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.67
Rot. Bonds2

About 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride

2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride (PubChem CID 120668250) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
PubChem CID120668250
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCS(=O)(=O)CC2)cc1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-10-2-4-11(5-3-10)12(14)13(16)15-6-8-19(17,18)9-7-15;/h2-5,12H,6-9,14H2,1H3;1H
InChIKeyBKPPZWIAIRISMJ-UHFFFAOYSA-N
XLogP0.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride
CID 119322888
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668182
2-amino-1-(4-ethenylpiperidin-1-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668435
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668146
2-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669818
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151455
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
CID 120666957

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride (CID 120668250) is 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride is Cc1ccc(C(N)C(=O)N2CCS(=O)(=O)CC2)cc1.Cl.
What is the InChIKey of 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
The InChIKey is BKPPZWIAIRISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c1-10-2-4-11(5-3-10)12(14)13(16)15-6-8-19(17,18)9-7-15;/h2-5,12H,6-9,14H2,1H3;1H.
What are the key properties of 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120668250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).