1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide

C20H22N6OS — CID 52993023

IUPAC1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C20H22N6OS/c1-28-17-7-3-2-6-16(17)22-20(27)15-5-4-11-25(13-15)18-8-9-19(24-23-18)26-12-10-21-14-26/h2-3,6-10,12,14-15H,4-5,11,13H2,1H3,(H,22,27)
InChIKeyZBQBNXOENVEHOT-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.24
Rot. Bonds5

About 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide

1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 52993023) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID52993023
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C20H22N6OS/c1-28-17-7-3-2-6-16(17)22-20(27)15-5-4-11-25(13-15)18-8-9-19(24-23-18)26-12-10-21-14-26/h2-3,6-10,12,14-15H,4-5,11,13H2,1H3,(H,22,27)
InChIKeyZBQBNXOENVEHOT-UHFFFAOYSA-N
XLogP3.24
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylsulfanylphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514489
N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514810
N-(2,6-dimethylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514780
N-(4-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514741
N-(2,5-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514846
(3S)-N-(3-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907697
N-(3,4-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514742
(3R)-N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907702
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 90514804
N-(3-bromophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514823
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90514767
(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[3-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 52907741

Frequently Asked Questions

What is the IUPAC name of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide (CID 52993023) is 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide is CSc1ccccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1.
What is the InChIKey of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is ZBQBNXOENVEHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-28-17-7-3-2-6-16(17)22-20(27)15-5-4-11-25(13-15)18-8-9-19(24-23-18)26-12-10-21-14-26/h2-3,6-10,12,14-15H,4-5,11,13H2,1H3,(H,22,27).
What are the key properties of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 52993023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).