(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide

C18H22N4O3 — CID 95115313

IUPAC(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H]1CCCN(c2cn[nH]c(=O)c2)C1
InChIInChI=1S/C18H22N4O3/c1-12-5-6-16(25-2)15(8-12)20-18(24)13-4-3-7-22(11-13)14-9-17(23)21-19-10-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1
InChIKeyYXLZSYNWSHEDPW-ZDUSSCGKSA-N
MW342.40 g/mol
LogP1.94
Rot. Bonds4

About (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide

(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide (PubChem CID 95115313) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
PubChem CID95115313
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H]1CCCN(c2cn[nH]c(=O)c2)C1
InChIInChI=1S/C18H22N4O3/c1-12-5-6-16(25-2)15(8-12)20-18(24)13-4-3-7-22(11-13)14-9-17(23)21-19-10-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1
InChIKeyYXLZSYNWSHEDPW-ZDUSSCGKSA-N
XLogP1.94
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115303
(3S)-N-(2-methoxyphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115508
N-(2-methoxy-5-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90611784
(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
N-cyclopropyl-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203801
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 90514804
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
N-(2,4-dimethylphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203904
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
(3S)-1-(3-ethoxyquinoxalin-2-yl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 97047734
4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 95115310

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide (CID 95115313) is (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide is COc1ccc(C)cc1NC(=O)[C@H]1CCCN(c2cn[nH]c(=O)c2)C1.
What is the InChIKey of (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The InChIKey is YXLZSYNWSHEDPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-5-6-16(25-2)15(8-12)20-18(24)13-4-3-7-22(11-13)14-9-17(23)21-19-10-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1.
What are the key properties of (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95115313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).