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

C18H31Cl2N3O3S — CID 119655756

IUPACN-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1.Cl.Cl
InChIInChI=1S/C18H29N3O3S.2ClH/c1-18(2,13-19)14-20(3)17(22)16-6-4-5-15(11-16)12-21-7-9-25(23,24)10-8-21;;/h4-6,11H,7-10,12-14,19H2,1-3H3;2*1H
InChIKeyIPXZJZDXKMDHGR-UHFFFAOYSA-N
MW440.44 g/mol
LogP1.82
Rot. Bonds6

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

N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride (PubChem CID 119655756) has the molecular formula C18H31Cl2N3O3S and a molecular weight of 440.44 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride
PubChem CID119655756
Molecular FormulaC18H31Cl2N3O3S
Molecular Weight440.44 g/mol
Exact Mass439.15
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1.Cl.Cl
InChIInChI=1S/C18H29N3O3S.2ClH/c1-18(2,13-19)14-20(3)17(22)16-6-4-5-15(11-16)12-21-7-9-25(23,24)10-8-21;;/h4-6,11H,7-10,12-14,19H2,1-3H3;2*1H
InChIKeyIPXZJZDXKMDHGR-UHFFFAOYSA-N
XLogP1.82
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-3-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119656251
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CID 119652718
N-(3-amino-2,2-dimethylpropyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119654017
3-N-(3-amino-2,2-dimethylpropyl)-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide;hydrochloride
CID 119657069
N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
CID 119529003
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 120805317
N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methyl-3-(piperidin-1-ylmethyl)benzamide
CID 122152760
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 119611591
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 119654212
N-(2-aminoethyl)-3-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)benzamide;dihydrochloride
CID 120884829

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride (CID 119655756) is N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride is CN(CC(C)(C)CN)C(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1.Cl.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride?
The InChIKey is IPXZJZDXKMDHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S.2ClH/c1-18(2,13-19)14-20(3)17(22)16-6-4-5-15(11-16)12-21-7-9-25(23,24)10-8-21;;/h4-6,11H,7-10,12-14,19H2,1-3H3;2*1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride?
N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride has a molecular weight of 440.44 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-methylbenzamide;dihydrochloride is sourced from PubChem (CID 119655756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).