(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide

C18H22N4O2 — CID 95115303

IUPAC(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3cn[nH]c(=O)c3)C2)cc1C
InChIInChI=1S/C18H22N4O2/c1-12-5-6-15(8-13(12)2)20-18(24)14-4-3-7-22(11-14)16-9-17(23)21-19-10-16/h5-6,8-10,14H,3-4,7,11H2,1-2H3,(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeySJMFMOSRSYDKSJ-AWEZNQCLSA-N
MW326.40 g/mol
LogP2.24
Rot. Bonds3

About (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide

(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide (PubChem CID 95115303) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
PubChem CID95115303
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3cn[nH]c(=O)c3)C2)cc1C
InChIInChI=1S/C18H22N4O2/c1-12-5-6-15(8-13(12)2)20-18(24)14-4-3-7-22(11-14)16-9-17(23)21-19-10-16/h5-6,8-10,14H,3-4,7,11H2,1-2H3,(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeySJMFMOSRSYDKSJ-AWEZNQCLSA-N
XLogP2.24
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115313
N-cyclopropyl-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203801
(3R)-N-(2-methoxyethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115370
N-(2-methoxyethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203819
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069342
(3R)-N-[(2-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115412
N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926428
(3S)-N-[(2-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115413
N-(3,4-dimethylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47984504
1-(6-oxo-1H-pyridazin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53202067
N-[(3-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203871

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide (CID 95115303) is (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(c3cn[nH]c(=O)c3)C2)cc1C.
What is the InChIKey of (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The InChIKey is SJMFMOSRSYDKSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-5-6-15(8-13(12)2)20-18(24)14-4-3-7-22(11-14)16-9-17(23)21-19-10-16/h5-6,8-10,14H,3-4,7,11H2,1-2H3,(H,20,24)(H,21,23)/t14-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95115303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).