N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide

C15H20N2O5S — CID 51302967

IUPACN-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
SMILESCN(CCC(=O)Nc1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-17(12-5-7-23(19,20)9-12)6-4-15(18)16-11-2-3-13-14(8-11)22-10-21-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,16,18)
InChIKeySRGINOYJFHAFPY-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide

N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide (PubChem CID 51302967) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
PubChem CID51302967
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
SMILESCN(CCC(=O)Nc1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-17(12-5-7-23(19,20)9-12)6-4-15(18)16-11-2-3-13-14(8-11)22-10-21-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,16,18)
InChIKeySRGINOYJFHAFPY-UHFFFAOYSA-N
XLogP0.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 47220201
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894928
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
CID 122100534
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide (CID 51302967) is N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide is CN(CCC(=O)Nc1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The InChIKey is SRGINOYJFHAFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-17(12-5-7-23(19,20)9-12)6-4-15(18)16-11-2-3-13-14(8-11)22-10-21-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide has a molecular weight of 340.40 g/mol, XLogP of 0.86, 5 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-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide is sourced from PubChem (CID 51302967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).