N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide

C22H23N7O2S — CID 52907586

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CCN(c4ccc(-n5cccn5)nn4)CC3)sc2c1
InChIInChI=1S/C22H23N7O2S/c1-2-31-16-4-5-17-18(14-16)32-22(24-17)25-21(30)15-8-12-28(13-9-15)19-6-7-20(27-26-19)29-11-3-10-23-29/h3-7,10-11,14-15H,2,8-9,12-13H2,1H3,(H,24,25,30)
InChIKeyURMDXQKCFMETRL-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.53
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 52907586) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID52907586
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CCN(c4ccc(-n5cccn5)nn4)CC3)sc2c1
InChIInChI=1S/C22H23N7O2S/c1-2-31-16-4-5-17-18(14-16)32-22(24-17)25-21(30)15-8-12-28(13-9-15)19-6-7-20(27-26-19)29-11-3-10-23-29/h3-7,10-11,14-15H,2,8-9,12-13H2,1H3,(H,24,25,30)
InChIKeyURMDXQKCFMETRL-UHFFFAOYSA-N
XLogP3.53
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 52907586) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide is CCOc1ccc2nc(NC(=O)C3CCN(c4ccc(-n5cccn5)nn4)CC3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is URMDXQKCFMETRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-2-31-16-4-5-17-18(14-16)32-22(24-17)25-21(30)15-8-12-28(13-9-15)19-6-7-20(27-26-19)29-11-3-10-23-29/h3-7,10-11,14-15H,2,8-9,12-13H2,1H3,(H,24,25,30).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 52907586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).