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

C20H22N4O4S2 — CID 42997118

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3=NN(C4CCS(=O)(=O)C4)C(=O)CC3)n2)cc1C
InChIInChI=1S/C20H22N4O4S2/c1-12-3-4-14(9-13(12)2)17-10-29-20(21-17)22-19(26)16-5-6-18(25)24(23-16)15-7-8-30(27,28)11-15/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,21,22,26)
InChIKeyYHGPDOXRTVMROA-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.53
Rot. Bonds4

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 42997118) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID42997118
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3=NN(C4CCS(=O)(=O)C4)C(=O)CC3)n2)cc1C
InChIInChI=1S/C20H22N4O4S2/c1-12-3-4-14(9-13(12)2)17-10-29-20(21-17)22-19(26)16-5-6-18(25)24(23-16)15-7-8-30(27,28)11-15/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,21,22,26)
InChIKeyYHGPDOXRTVMROA-UHFFFAOYSA-N
XLogP2.53
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17442505
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42907329
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 40952846
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 93224613
1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997421
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677663
1-(1,1-dioxothiolan-3-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42907323
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 8780732
N-(4-chloro-2-methylnaphthalen-1-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 99784182
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52506814

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 42997118) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(-c2csc(NC(=O)C3=NN(C4CCS(=O)(=O)C4)C(=O)CC3)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is YHGPDOXRTVMROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-12-3-4-14(9-13(12)2)17-10-29-20(21-17)22-19(26)16-5-6-18(25)24(23-16)15-7-8-30(27,28)11-15/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,21,22,26).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 42997118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).