1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H23N3O5S — CID 30970827

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(N(Cc2ccco2)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-4-6-16(7-5-15)23(13-18-3-2-11-29-18)21(26)19-8-9-20(25)24(22-19)17-10-12-30(27,28)14-17/h2-7,11,17H,8-10,12-14H2,1H3/t17-/m1/s1
InChIKeyWYGNSAYWEGSTMM-QGZVFWFLSA-N
MW429.50 g/mol
LogP2.29
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 30970827) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID30970827
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(N(Cc2ccco2)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-4-6-16(7-5-15)23(13-18-3-2-11-29-18)21(26)19-8-9-20(25)24(22-19)17-10-12-30(27,28)14-17/h2-7,11,17H,8-10,12-14H2,1H3/t17-/m1/s1
InChIKeyWYGNSAYWEGSTMM-QGZVFWFLSA-N
XLogP2.29
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43030157
N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46569685
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 55361455
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677508
1-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55415571
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677527
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52506814
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30257135
N-(furan-2-ylmethyl)-2-(1-methyl-5-oxo-4H-pyrazol-3-yl)-N-(4-methylphenyl)acetamide
CID 75396623
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 30970827) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(N(Cc2ccco2)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is WYGNSAYWEGSTMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-4-6-16(7-5-15)23(13-18-3-2-11-29-18)21(26)19-8-9-20(25)24(22-19)17-10-12-30(27,28)14-17/h2-7,11,17H,8-10,12-14H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 30970827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).