1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

C18H22FN3O2S — CID 55379845

IUPAC1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCSCc2ccccc2F)ccc1=O
InChIInChI=1S/C18H22FN3O2S/c1-2-3-11-22-17(23)9-8-16(21-22)18(24)20-10-12-25-13-14-6-4-5-7-15(14)19/h4-9H,2-3,10-13H2,1H3,(H,20,24)
InChIKeyQBZCOUBDEGZBHV-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.85
Rot. Bonds9

About 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 55379845) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID55379845
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCSCc2ccccc2F)ccc1=O
InChIInChI=1S/C18H22FN3O2S/c1-2-3-11-22-17(23)9-8-16(21-22)18(24)20-10-12-25-13-14-6-4-5-7-15(14)19/h4-9H,2-3,10-13H2,1H3,(H,20,24)
InChIKeyQBZCOUBDEGZBHV-UHFFFAOYSA-N
XLogP2.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (CID 55379845) is 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCCSCc2ccccc2F)ccc1=O.
What is the InChIKey of 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is QBZCOUBDEGZBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-2-3-11-22-17(23)9-8-16(21-22)18(24)20-10-12-25-13-14-6-4-5-7-15(14)19/h4-9H,2-3,10-13H2,1H3,(H,20,24).
What are the key properties of 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55379845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).