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

C15H24N4O5S — CID 30764639

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H24N4O5S/c1-10(2)14(21)16-6-7-17-15(22)12-3-4-13(20)19(18-12)11-5-8-25(23,24)9-11/h10-11H,3-9H2,1-2H3,(H,16,21)(H,17,22)/t11-/m0/s1
InChIKeyPWQTZVYZFBNXFH-NSHDSACASA-N
MW372.45 g/mol
LogP-0.96
Rot. Bonds6

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

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 30764639) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID30764639
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H24N4O5S/c1-10(2)14(21)16-6-7-17-15(22)12-3-4-13(20)19(18-12)11-5-8-25(23,24)9-11/h10-11H,3-9H2,1-2H3,(H,16,21)(H,17,22)/t11-/m0/s1
InChIKeyPWQTZVYZFBNXFH-NSHDSACASA-N
XLogP-0.96
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
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-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30282687
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55806099
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
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-(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
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-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55748295

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 30764639) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC(C)C(=O)NCCNC(=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-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is PWQTZVYZFBNXFH-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-10(2)14(21)16-6-7-17-15(22)12-3-4-13(20)19(18-12)11-5-8-25(23,24)9-11/h10-11H,3-9H2,1-2H3,(H,16,21)(H,17,22)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 372.45 g/mol, XLogP of -0.96, 6 rotatable bonds, 2 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-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 30764639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).