N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

C18H17N3O5S — CID 9036097

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17N3O5S/c1-21(18-13-4-2-3-5-16(13)27(23,24)20-18)10-17(22)19-9-12-6-7-14-15(8-12)26-11-25-14/h2-8H,9-11H2,1H3,(H,19,22)
InChIKeyJNTJDPMBKGHLNV-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.11
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (PubChem CID 9036097) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
PubChem CID9036097
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17N3O5S/c1-21(18-13-4-2-3-5-16(13)27(23,24)20-18)10-17(22)19-9-12-6-7-14-15(8-12)26-11-25-14/h2-8H,9-11H2,1H3,(H,19,22)
InChIKeyJNTJDPMBKGHLNV-UHFFFAOYSA-N
XLogP1.11
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl(quinazolin-4-yl)amino]acetamide
CID 110436403
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide
CID 56804366
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl(naphthalen-2-ylmethyl)amino]acetamide
CID 9261592
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-(1,3-benzodioxol-5-ylmethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2973295
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9401471
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (CID 9036097) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is CN(CC(=O)NCc1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The InChIKey is JNTJDPMBKGHLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-21(18-13-4-2-3-5-16(13)27(23,24)20-18)10-17(22)19-9-12-6-7-14-15(8-12)26-11-25-14/h2-8H,9-11H2,1H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide has a molecular weight of 387.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is sourced from PubChem (CID 9036097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).