1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C18H23N3O4S — CID 52506814

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1cccc(CCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1
InChIInChI=1S/C18H23N3O4S/c1-13-3-2-4-14(11-13)7-9-19-18(23)16-5-6-17(22)21(20-16)15-8-10-26(24,25)12-15/h2-4,11,15H,5-10,12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyGIYLFPNZJHLQDP-HNNXBMFYSA-N
MW377.47 g/mol
LogP0.82
Rot. Bonds5

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

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 52506814) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID52506814
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1cccc(CCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1
InChIInChI=1S/C18H23N3O4S/c1-13-3-2-4-14(11-13)7-9-19-18(23)16-5-6-17(22)21(20-16)15-8-10-26(24,25)12-15/h2-4,11,15H,5-10,12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyGIYLFPNZJHLQDP-HNNXBMFYSA-N
XLogP0.82
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(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)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86817163
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30282687
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
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
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
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]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide
CID 92613838
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(3-pyrazol-1-ylpropyl)-4,5-dihydropyridazine-3-carboxamide
CID 92613837

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 52506814) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1cccc(CCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is GIYLFPNZJHLQDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13-3-2-4-14(11-13)7-9-19-18(23)16-5-6-17(22)21(20-16)15-8-10-26(24,25)12-15/h2-4,11,15H,5-10,12H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 52506814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).