5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide

C26H28N6O4S — CID 20772890

IUPAC5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCCC(Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)n(Cc2ccccc2)[nH]c1=O)c1cccs1
InChIInChI=1S/C26H28N6O4S/c1-4-18(20-11-8-12-37-20)28-21-22(29-19-14-27-13-17(23(19)33)25(35)31(2)3)26(36)32(30-24(21)34)15-16-9-6-5-7-10-16/h5-14,18,28-29H,4,15H2,1-3H3,(H,27,33)(H,30,34)
InChIKeyQKZZSKSVKRNISJ-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.34
Rot. Bonds9

About 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide

5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 20772890) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
PubChem CID20772890
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCCC(Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)n(Cc2ccccc2)[nH]c1=O)c1cccs1
InChIInChI=1S/C26H28N6O4S/c1-4-18(20-11-8-12-37-20)28-21-22(29-19-14-27-13-17(23(19)33)25(35)31(2)3)26(36)32(30-24(21)34)15-16-9-6-5-7-10-16/h5-14,18,28-29H,4,15H2,1-3H3,(H,27,33)(H,30,34)
InChIKeyQKZZSKSVKRNISJ-UHFFFAOYSA-N
XLogP3.34
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

3-[[2-ethyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772660
3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772629
3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996846
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 44557635
5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 20795806
3-[[2-ethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N-methylbenzamide
CID 59996704
3-[[2,5-dioxo-4-[[(1R)-1-thiophen-2-ylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10112467
N,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
CID 10236924
3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142262552
2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide
CID 20772715
5-[(5-bromo-1,2-dimethyl-3,6-dioxopyridazin-4-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 20772917

Frequently Asked Questions

What is the IUPAC name of 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide (CID 20772890) is 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide is CCC(Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)n(Cc2ccccc2)[nH]c1=O)c1cccs1.
What is the InChIKey of 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is QKZZSKSVKRNISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-4-18(20-11-8-12-37-20)28-21-22(29-19-14-27-13-17(23(19)33)25(35)31(2)3)26(36)32(30-24(21)34)15-16-9-6-5-7-10-16/h5-14,18,28-29H,4,15H2,1-3H3,(H,27,33)(H,30,34).
What are the key properties of 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 20772890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).