2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C15H20N2O5S — CID 167811081

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(Nc1ccc2c(c1)OCO2)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-10(15(18)17(2)12-5-6-23(19,20)8-12)16-11-3-4-13-14(7-11)22-9-21-13/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3
InChIKeyXNNNYHBLEZQYNV-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.86
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 167811081) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID167811081
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(Nc1ccc2c(c1)OCO2)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-10(15(18)17(2)12-5-6-23(19,20)8-12)16-11-3-4-13-14(7-11)22-9-21-13/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3
InChIKeyXNNNYHBLEZQYNV-UHFFFAOYSA-N
XLogP0.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
CID 9274354
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55434276
(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 35960266
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
CID 51266160
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 167811081) is 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CC(Nc1ccc2c(c1)OCO2)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is XNNNYHBLEZQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-10(15(18)17(2)12-5-6-23(19,20)8-12)16-11-3-4-13-14(7-11)22-9-21-13/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 340.40 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 167811081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).