(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide

C20H23N7O3S — CID 52907743

IUPAC(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1
InChIInChI=1S/C20H23N7O3S/c21-31(29,30)17-5-3-15(4-6-17)12-23-20(28)16-2-1-10-26(13-16)18-7-8-19(25-24-18)27-11-9-22-14-27/h3-9,11,14,16H,1-2,10,12-13H2,(H,23,28)(H2,21,29,30)/t16-/m0/s1
InChIKeyMZIQDHZLTHZOLS-INIZCTEOSA-N
MW441.52 g/mol
LogP0.84
Rot. Bonds6

About (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 52907743) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
PubChem CID52907743
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1
InChIInChI=1S/C20H23N7O3S/c21-31(29,30)17-5-3-15(4-6-17)12-23-20(28)16-2-1-10-26(13-16)18-7-8-19(25-24-18)27-11-9-22-14-27/h3-9,11,14,16H,1-2,10,12-13H2,(H,23,28)(H2,21,29,30)/t16-/m0/s1
InChIKeyMZIQDHZLTHZOLS-INIZCTEOSA-N
XLogP0.84
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(6-methylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 121118591
(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 52907681
1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 121103815
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 90514592
N-(4-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514741
N-(2,6-dimethylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514780
N-(3,4-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514742
(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[3-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 52907741
N-[(4-fluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118477
N-[(4-sulfamoylphenyl)methyl]cycloheptanecarboxamide
CID 10470657
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 52993023
N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514811

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide (CID 52907743) is (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide is NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1.
What is the InChIKey of (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is MZIQDHZLTHZOLS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N7O3S/c21-31(29,30)17-5-3-15(4-6-17)12-23-20(28)16-2-1-10-26(13-16)18-7-8-19(25-24-18)27-11-9-22-14-27/h3-9,11,14,16H,1-2,10,12-13H2,(H,23,28)(H2,21,29,30)/t16-/m0/s1.
What are the key properties of (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 52907743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).