N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C20H28N4O4S — CID 55336983

IUPACN-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)Cc1ccccc1
InChIInChI=1S/C20H28N4O4S/c1-23(2)17(12-15-6-4-3-5-7-15)13-21-20(26)18-8-9-19(25)24(22-18)16-10-11-29(27,28)14-16/h3-7,16-17H,8-14H2,1-2H3,(H,21,26)
InChIKeyPDOZQSHESRPGRX-UHFFFAOYSA-N
MW420.54 g/mol
LogP0.44
Rot. Bonds7

About N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55336983) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55336983
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)Cc1ccccc1
InChIInChI=1S/C20H28N4O4S/c1-23(2)17(12-15-6-4-3-5-7-15)13-21-20(26)18-8-9-19(25)24(22-18)16-10-11-29(27,28)14-16/h3-7,16-17H,8-14H2,1-2H3,(H,21,26)
InChIKeyPDOZQSHESRPGRX-UHFFFAOYSA-N
XLogP0.44
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 50.44
H-Bond Donors ≤ 51
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
1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86817163
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-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52506814
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30764639
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55748295
N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43030157
1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46522551
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55336983) is N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CN(C)C(CNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)Cc1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is PDOZQSHESRPGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-23(2)17(12-15-6-4-3-5-7-15)13-21-20(26)18-8-9-19(25)24(22-18)16-10-11-29(27,28)14-16/h3-7,16-17H,8-14H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55336983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).