1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one

C22H24N4O4S — CID 156875649

IUPAC1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one
SMILESCC(CO)(C(=O)N1CC(N)=C(/C=N/Sc2ccc3c(c2)OCCO3)C1)c1ccccn1
InChIInChI=1S/C22H24N4O4S/c1-22(14-27,20-4-2-3-7-24-20)21(28)26-12-15(17(23)13-26)11-25-31-16-5-6-18-19(10-16)30-9-8-29-18/h2-7,10-11,27H,8-9,12-14,23H2,1H3/b25-11+
InChIKeyCKZBBJXWJREFDK-OPEKNORGSA-N
MW440.53 g/mol
LogP1.94
Rot. Bonds6

About 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one

1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one (PubChem CID 156875649) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one
PubChem CID156875649
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one
SMILESCC(CO)(C(=O)N1CC(N)=C(/C=N/Sc2ccc3c(c2)OCCO3)C1)c1ccccn1
InChIInChI=1S/C22H24N4O4S/c1-22(14-27,20-4-2-3-7-24-20)21(28)26-12-15(17(23)13-26)11-25-31-16-5-6-18-19(10-16)30-9-8-29-18/h2-7,10-11,27H,8-9,12-14,23H2,1H3/b25-11+
InChIKeyCKZBBJXWJREFDK-OPEKNORGSA-N
XLogP1.94
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one with MolForge

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Related Compounds

N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-2-carboxamide
CID 44507518
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135111719
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 43008375
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18157484
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-aminopyridine-3-carboxylate
CID 8893764
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,1-diphenylethyl)acetamide
CID 56522785
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 54315813
4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine
CID 156875667
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55980123
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,2-difluoroacetohydrazide
CID 55212722
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 115479221
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one (CID 156875649) is 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one is CC(CO)(C(=O)N1CC(N)=C(/C=N/Sc2ccc3c(c2)OCCO3)C1)c1ccccn1.
What is the InChIKey of 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?
The InChIKey is CKZBBJXWJREFDK-OPEKNORGSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-22(14-27,20-4-2-3-7-24-20)21(28)26-12-15(17(23)13-26)11-25-31-16-5-6-18-19(10-16)30-9-8-29-18/h2-7,10-11,27H,8-9,12-14,23H2,1H3/b25-11+.
What are the key properties of 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?
1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one has a molecular weight of 440.53 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 156875649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).