N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride

C14H21ClN4O3S — CID 119582023

IUPACN-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
SMILESCC(CN)N(C)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C14H20N4O3S.ClH/c1-10(8-15)18(3)13(19)9-17(2)14-11-6-4-5-7-12(11)22(20,21)16-14;/h4-7,10H,8-9,15H2,1-3H3;1H
InChIKeyLBMQCJNDEKUJLG-UHFFFAOYSA-N
MW360.87 g/mol
LogP0.29
Rot. Bonds4

About N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride

N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride (PubChem CID 119582023) has the molecular formula C14H21ClN4O3S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
PubChem CID119582023
Molecular FormulaC14H21ClN4O3S
Molecular Weight360.87 g/mol
Exact Mass360.10
IUPAC NameN-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
SMILESCC(CN)N(C)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C14H20N4O3S.ClH/c1-10(8-15)18(3)13(19)9-17(2)14-11-6-4-5-7-12(11)22(20,21)16-14;/h4-7,10H,8-9,15H2,1-3H3;1H
InChIKeyLBMQCJNDEKUJLG-UHFFFAOYSA-N
XLogP0.29
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride?
The IUPAC name of N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride (CID 119582023) is N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride?
The canonical SMILES for N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride is CC(CN)N(C)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride?
The InChIKey is LBMQCJNDEKUJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S.ClH/c1-10(8-15)18(3)13(19)9-17(2)14-11-6-4-5-7-12(11)22(20,21)16-14;/h4-7,10H,8-9,15H2,1-3H3;1H.
What are the key properties of N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride?
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride has a molecular weight of 360.87 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119582023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).