1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C19H25N3O5S — CID 86817163

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(O)(CCNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1
InChIInChI=1S/C19H25N3O5S/c1-19(25,14-5-3-2-4-6-14)10-11-20-18(24)16-7-8-17(23)22(21-16)15-9-12-28(26,27)13-15/h2-6,15,25H,7-13H2,1H3,(H,20,24)
InChIKeyVJGPFKLVMMJOTJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP0.57
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 86817163) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID86817163
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(O)(CCNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1
InChIInChI=1S/C19H25N3O5S/c1-19(25,14-5-3-2-4-6-14)10-11-20-18(24)16-7-8-17(23)22(21-16)15-9-12-28(26,27)13-15/h2-6,15,25H,7-13H2,1H3,(H,20,24)
InChIKeyVJGPFKLVMMJOTJ-UHFFFAOYSA-N
XLogP0.57
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 86817163) is 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC(O)(CCNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is VJGPFKLVMMJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-19(25,14-5-3-2-4-6-14)10-11-20-18(24)16-7-8-17(23)22(21-16)15-9-12-28(26,27)13-15/h2-6,15,25H,7-13H2,1H3,(H,20,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 86817163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).