N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide

C19H26N2O7S — CID 168989974

IUPACN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide
SMILESCC(NC(=O)CCOC1CS(=O)(=O)C1)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O7S/c1-12(19(23)14-4-5-16-17(8-14)28-11-27-16)21(3)13(2)20-18(22)6-7-26-15-9-29(24,25)10-15/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3,(H,20,22)
InChIKeyGCYYMAWACCTUKL-UHFFFAOYSA-N
MW426.49 g/mol
LogP0.58
Rot. Bonds9

About N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide

N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide (PubChem CID 168989974) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide.

Molecular Properties

Compound NameN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide
PubChem CID168989974
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC NameN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide
SMILESCC(NC(=O)CCOC1CS(=O)(=O)C1)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O7S/c1-12(19(23)14-4-5-16-17(8-14)28-11-27-16)21(3)13(2)20-18(22)6-7-26-15-9-29(24,25)10-15/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3,(H,20,22)
InChIKeyGCYYMAWACCTUKL-UHFFFAOYSA-N
XLogP0.58
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide
CID 168990144
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168989868
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide
CID 168989707
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
CID 168989796
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
CID 168989814
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
CID 174080937
CID 174080937

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide?
The IUPAC name of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide (CID 168989974) is N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide.
What is the SMILES notation for N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide?
The canonical SMILES for N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide is CC(NC(=O)CCOC1CS(=O)(=O)C1)N(C)C(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide?
The InChIKey is GCYYMAWACCTUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-12(19(23)14-4-5-16-17(8-14)28-11-27-16)21(3)13(2)20-18(22)6-7-26-15-9-29(24,25)10-15/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3,(H,20,22).
What are the key properties of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide?
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide has a molecular weight of 426.49 g/mol, XLogP of 0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide is sourced from PubChem (CID 168989974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).