N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide

C20H29N3O2S — CID 46372592

IUPACN-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide
SMILESCCCCSCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O
InChIInChI=1S/C20H29N3O2S/c1-2-3-15-26-16-7-13-21-19(24)12-14-23-20(25)11-10-18(22-23)17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3,(H,21,24)
InChIKeyWLWJEKRBUFTHJU-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.44
Rot. Bonds11

About N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide

N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide (PubChem CID 46372592) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide
PubChem CID46372592
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide
SMILESCCCCSCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O
InChIInChI=1S/C20H29N3O2S/c1-2-3-15-26-16-7-13-21-19(24)12-14-23-20(25)11-10-18(22-23)17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3,(H,21,24)
InChIKeyWLWJEKRBUFTHJU-UHFFFAOYSA-N
XLogP3.44
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide?
The IUPAC name of N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide (CID 46372592) is N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide.
What is the SMILES notation for N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide?
The canonical SMILES for N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide is CCCCSCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O.
What is the InChIKey of N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide?
The InChIKey is WLWJEKRBUFTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-2-3-15-26-16-7-13-21-19(24)12-14-23-20(25)11-10-18(22-23)17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3,(H,21,24).
What are the key properties of N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide?
N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide has a molecular weight of 375.54 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylsulfanylpropyl)-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide is sourced from PubChem (CID 46372592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).