N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

C23H25N3O3S — CID 46383825

IUPACN-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCCOc1ccc(CNC(=O)C(C)Sc2ccc(=O)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H25N3O3S/c1-4-29-20-11-7-18(8-12-20)15-24-23(28)17(3)30-21-13-14-22(27)26(25-21)19-9-5-16(2)6-10-19/h5-14,17H,4,15H2,1-3H3,(H,24,28)
InChIKeyBLHMPYBQHLFWGC-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.74
Rot. Bonds8

About N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (PubChem CID 46383825) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
PubChem CID46383825
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCCOc1ccc(CNC(=O)C(C)Sc2ccc(=O)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H25N3O3S/c1-4-29-20-11-7-18(8-12-20)15-24-23(28)17(3)30-21-13-14-22(27)26(25-21)19-9-5-16(2)6-10-19/h5-14,17H,4,15H2,1-3H3,(H,24,28)
InChIKeyBLHMPYBQHLFWGC-UHFFFAOYSA-N
XLogP3.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 92881893
(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881994
(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide
CID 92882013
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92881958
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8684400
2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46383812
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 46629807
(2R)-N-(2,4-dimethylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882018
(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[(4-methylphenyl)methyl]butanamide
CID 92880726
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881984
(2S)-N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881985

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (CID 46383825) is N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is CCOc1ccc(CNC(=O)C(C)Sc2ccc(=O)n(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The InChIKey is BLHMPYBQHLFWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-29-20-11-7-18(8-12-20)15-24-23(28)17(3)30-21-13-14-22(27)26(25-21)19-9-5-16(2)6-10-19/h5-14,17H,4,15H2,1-3H3,(H,24,28).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide has a molecular weight of 423.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 46383825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).