1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide

C21H28N4O4S — CID 55415571

IUPAC1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C21H28N4O4S/c1-23(14-16-6-2-3-7-19(16)24-11-4-5-12-24)21(27)18-8-9-20(26)25(22-18)17-10-13-30(28,29)15-17/h2-3,6-7,17H,4-5,8-15H2,1H3
InChIKeyTZIJWEKXMOHQER-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.41
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55415571) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide
PubChem CID55415571
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C21H28N4O4S/c1-23(14-16-6-2-3-7-19(16)24-11-4-5-12-24)21(27)18-8-9-20(26)25(22-18)17-10-13-30(28,29)15-17/h2-3,6-7,17H,4-5,8-15H2,1H3
InChIKeyTZIJWEKXMOHQER-UHFFFAOYSA-N
XLogP1.41
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43030157
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide
CID 52713074
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808
N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46569685
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 43013811
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 51855671
N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55336983
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30764639
1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790764
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790762
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide (CID 55415571) is 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide is CN(Cc1ccccc1N1CCCC1)C(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is TZIJWEKXMOHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-23(14-16-6-2-3-7-19(16)24-11-4-5-12-24)21(27)18-8-9-20(26)25(22-18)17-10-13-30(28,29)15-17/h2-3,6-7,17H,4-5,8-15H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55415571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).