(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide

C24H25ClN4O2 — CID 95069718

IUPAC(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(Cl)c4)n3)C2)c1
InChIInChI=1S/C24H25ClN4O2/c1-16-8-9-17(2)21(13-16)26-24(31)18-5-4-12-28(15-18)22-10-11-23(30)29(27-22)20-7-3-6-19(25)14-20/h3,6-11,13-14,18H,4-5,12,15H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyJSAPTSLHVDYAIM-SFHVURJKSA-N
MW436.94 g/mol
LogP4.36
Rot. Bonds4

About (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 95069718) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
PubChem CID95069718
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(Cl)c4)n3)C2)c1
InChIInChI=1S/C24H25ClN4O2/c1-16-8-9-17(2)21(13-16)26-24(31)18-5-4-12-28(15-18)22-10-11-23(30)29(27-22)20-7-3-6-19(25)14-20/h3,6-11,13-14,18H,4-5,12,15H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyJSAPTSLHVDYAIM-SFHVURJKSA-N
XLogP4.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071266
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
(3R)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069769
(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069770
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95069692
(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069440
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069478
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 95069324
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071206

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide (CID 95069718) is (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(C)c(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(Cl)c4)n3)C2)c1.
What is the InChIKey of (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is JSAPTSLHVDYAIM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-16-8-9-17(2)21(13-16)26-24(31)18-5-4-12-28(15-18)22-10-11-23(30)29(27-22)20-7-3-6-19(25)14-20/h3,6-11,13-14,18H,4-5,12,15H2,1-2H3,(H,26,31)/t18-/m0/s1.
What are the key properties of (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 95069718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).