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

C13H21N3O5S — CID 30282687

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOCCCNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C13H21N3O5S/c1-21-7-2-6-14-13(18)11-3-4-12(17)16(15-11)10-5-8-22(19,20)9-10/h10H,2-9H2,1H3,(H,14,18)/t10-/m0/s1
InChIKeyQRZULIWIRZPIOH-JTQLQIEISA-N
MW331.39 g/mol
LogP-0.70
Rot. Bonds6

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

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 30282687) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID30282687
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOCCCNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C13H21N3O5S/c1-21-7-2-6-14-13(18)11-3-4-12(17)16(15-11)10-5-8-22(19,20)9-10/h10H,2-9H2,1H3,(H,14,18)/t10-/m0/s1
InChIKeyQRZULIWIRZPIOH-JTQLQIEISA-N
XLogP-0.70
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46452054
N-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43027962
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
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
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55806099
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
CID 94104187
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 30282687) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is COCCCNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is QRZULIWIRZPIOH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-21-7-2-6-14-13(18)11-3-4-12(17)16(15-11)10-5-8-22(19,20)9-10/h10H,2-9H2,1H3,(H,14,18)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 331.39 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 30282687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).