N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide

C18H23N3O2S — CID 32964794

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NCCSCc2ccc(C)cc2)ccc1=O
InChIInChI=1S/C18H23N3O2S/c1-3-11-21-17(22)9-8-16(20-21)18(23)19-10-12-24-13-15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3,(H,19,23)
InChIKeyMVQTXEQHNCYNEL-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.62
Rot. Bonds8

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide (PubChem CID 32964794) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
PubChem CID32964794
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NCCSCc2ccc(C)cc2)ccc1=O
InChIInChI=1S/C18H23N3O2S/c1-3-11-21-17(22)9-8-16(20-21)18(23)19-10-12-24-13-15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3,(H,19,23)
InChIKeyMVQTXEQHNCYNEL-UHFFFAOYSA-N
XLogP2.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.62
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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Related Compounds

1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 32964770
N-[(4-methylphenyl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 18105453
1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 103767607
2-hydroxy-4-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoic acid
CID 107831909
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 46476584
6-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]hexanoic acid
CID 43170045
N-(2-hydroxy-2-methylpropyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 65109487
2-methyl-5-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
CID 104681761
N-[2-(2-methylprop-2-enoxy)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 115699825
(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 95764713
1-[(4-methylphenyl)methyl]-6-oxo-N-[2-(6-oxopyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121066688
N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 94025908

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide (CID 32964794) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide is CCCn1nc(C(=O)NCCSCc2ccc(C)cc2)ccc1=O.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The InChIKey is MVQTXEQHNCYNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-11-21-17(22)9-8-16(20-21)18(23)19-10-12-24-13-15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3,(H,19,23).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide is sourced from PubChem (CID 32964794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).