N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride

C20H27Cl2N3O3S — CID 119529003

IUPACN-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
SMILESCl.Cl.NC(CNC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1)c1ccccc1
InChIInChI=1S/C20H25N3O3S.2ClH/c21-19(17-6-2-1-3-7-17)14-22-20(24)18-8-4-5-16(13-18)15-23-9-11-27(25,26)12-10-23;;/h1-8,13,19H,9-12,14-15,21H2,(H,22,24);2*1H
InChIKeyLZBXJHOAXIOOOV-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.19
Rot. Bonds6

About N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride

N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride (PubChem CID 119529003) has the molecular formula C20H27Cl2N3O3S and a molecular weight of 460.43 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
PubChem CID119529003
Molecular FormulaC20H27Cl2N3O3S
Molecular Weight460.43 g/mol
Exact Mass459.12
IUPAC NameN-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
SMILESCl.Cl.NC(CNC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1)c1ccccc1
InChIInChI=1S/C20H25N3O3S.2ClH/c21-19(17-6-2-1-3-7-17)14-22-20(24)18-8-4-5-16(13-18)15-23-9-11-27(25,26)12-10-23;;/h1-8,13,19H,9-12,14-15,21H2,(H,22,24);2*1H
InChIKeyLZBXJHOAXIOOOV-UHFFFAOYSA-N
XLogP2.19
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(morpholin-4-ylmethyl)-N-[(2R)-2-phenylpropyl]benzamide
CID 95237190
N-(3-amino-2-methylpropyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119995787
N-(3-aminobutyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119497673
N-benzyl-3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]benzamide
CID 91479022
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 154837853
N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119997738
N-benzhydryl-3-(morpholin-4-ylmethyl)benzamide
CID 43908479
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide
CID 119452950
N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride
CID 119655756
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536828
3-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-phenylpropanamide
CID 119953269
N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 119611591

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride (CID 119529003) is N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride is Cl.Cl.NC(CNC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride?
The InChIKey is LZBXJHOAXIOOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.2ClH/c21-19(17-6-2-1-3-7-17)14-22-20(24)18-8-4-5-16(13-18)15-23-9-11-27(25,26)12-10-23;;/h1-8,13,19H,9-12,14-15,21H2,(H,22,24);2*1H.
What are the key properties of N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride?
N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride has a molecular weight of 460.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride is sourced from PubChem (CID 119529003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).