N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide

C23H25N3O4S — CID 46383672

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(CNC(=O)CSc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C23H25N3O4S/c1-15-5-6-18(11-16(15)2)26-23(28)10-9-22(25-26)31-14-21(27)24-13-17-12-19(29-3)7-8-20(17)30-4/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyQYXHCQYJEMUUPA-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.28
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide

N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide (PubChem CID 46383672) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
PubChem CID46383672
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(CNC(=O)CSc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C23H25N3O4S/c1-15-5-6-18(11-16(15)2)26-23(28)10-9-22(25-26)31-14-21(27)24-13-17-12-19(29-3)7-8-20(17)30-4/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyQYXHCQYJEMUUPA-UHFFFAOYSA-N
XLogP3.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383831
(2R)-N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881820
N-(5-chloro-2-methylphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383839
2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46383851
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383879
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 92881922
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 46383664
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 46381615
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881774
N-[(2,5-dimethoxyphenyl)methyl]-4-(methylamino)butanamide
CID 61252269
2-(2,5-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 78806562
(2S)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxy-N-[(2,5-dimethoxyphenyl)methyl]butanamide
CID 92881120

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide (CID 46383672) is N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide is COc1ccc(OC)c(CNC(=O)CSc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide?
The InChIKey is QYXHCQYJEMUUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-5-6-18(11-16(15)2)26-23(28)10-9-22(25-26)31-14-21(27)24-13-17-12-19(29-3)7-8-20(17)30-4/h5-12H,13-14H2,1-4H3,(H,24,27).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide?
N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide has a molecular weight of 439.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 46383672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).