2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide

C18H21Cl2N3O2S — CID 162727130

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide
SMILESCCC(CC)Sc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C
InChIInChI=1S/C18H21Cl2N3O2S/c1-4-13(5-2)26-15-8-12(7-6-11(15)3)22-16(24)10-23-18(25)17(20)14(19)9-21-23/h6-9,13H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyQXZJACLXFVXDHC-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.78
Rot. Bonds7

About 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide (PubChem CID 162727130) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide
PubChem CID162727130
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide
SMILESCCC(CC)Sc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C
InChIInChI=1S/C18H21Cl2N3O2S/c1-4-13(5-2)26-15-8-12(7-6-11(15)3)22-16(24)10-23-18(25)17(20)14(19)9-21-23/h6-9,13H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyQXZJACLXFVXDHC-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide
CID 162727439
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9492234
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-ethylphenyl)acetamide
CID 3647379
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 2365320
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-naphthalen-2-ylacetamide
CID 2096926
N-butan-2-yl-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 18776930
N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 2585062
N-(3-chloro-4-cyanophenyl)-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 3912719
N-[3-[(5-chloro-2-pyridinyl)methylsulfamoyl]-4-methylphenyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 162728053
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7844572
1-[5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-2-methylphenyl]sulfonylazetidine-3-carboxamide
CID 162727569
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(2-oxo-1H-quinolin-7-yl)acetamide
CID 162728119

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide (CID 162727130) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide is CCC(CC)Sc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide?
The InChIKey is QXZJACLXFVXDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-4-13(5-2)26-15-8-12(7-6-11(15)3)22-16(24)10-23-18(25)17(20)14(19)9-21-23/h6-9,13H,4-5,10H2,1-3H3,(H,22,24).
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide?
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide has a molecular weight of 414.36 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 162727130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).