1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide

C21H26ClN5O2S — CID 50826048

IUPAC1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C21H26ClN5O2S/c1-14(2)23-21(29)15-8-10-27(11-9-15)18-6-7-20(26-25-18)30-13-19(28)24-17-5-3-4-16(22)12-17/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyWFOVFVRAGKBLIS-UHFFFAOYSA-N
MW447.99 g/mol
LogP3.60
Rot. Bonds7

About 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide

1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 50826048) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID50826048
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Name1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C21H26ClN5O2S/c1-14(2)23-21(29)15-8-10-27(11-9-15)18-6-7-20(26-25-18)30-13-19(28)24-17-5-3-4-16(22)12-17/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyWFOVFVRAGKBLIS-UHFFFAOYSA-N
XLogP3.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029
N-(3-chlorophenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50825958
1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826049
1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825999
1-[6-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989
1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826102
N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50825985
N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50826121
N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826024
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-(6-methylpyridazin-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 121118746
1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50826108

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 50826048) is 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3cccc(Cl)c3)nn2)CC1.
What is the InChIKey of 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is WFOVFVRAGKBLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-14(2)23-21(29)15-8-10-27(11-9-15)18-6-7-20(26-25-18)30-13-19(28)24-17-5-3-4-16(22)12-17/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 447.99 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 50826048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).