N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide

C22H20N6OS — CID 121071009

IUPACN-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCCN(c2ccc(-c3cccnc3)nn2)C1
InChIInChI=1S/C22H20N6OS/c29-21(25-22-24-18-7-1-2-8-19(18)30-22)16-6-4-12-28(14-16)20-10-9-17(26-27-20)15-5-3-11-23-13-15/h1-3,5,7-11,13,16H,4,6,12,14H2,(H,24,25,29)
InChIKeyYKYPCKLXSUZQHV-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.00
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 121071009) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID121071009
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCCN(c2ccc(-c3cccnc3)nn2)C1
InChIInChI=1S/C22H20N6OS/c29-21(25-22-24-18-7-1-2-8-19(18)30-22)16-6-4-12-28(14-16)20-10-9-17(26-27-20)15-5-3-11-23-13-15/h1-3,5,7-11,13,16H,4,6,12,14H2,(H,24,25,29)
InChIKeyYKYPCKLXSUZQHV-UHFFFAOYSA-N
XLogP4.00
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071100
N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30364899
N-cyclohexyl-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070976
N-(2,4-difluorophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070992
N-(pyridin-3-ylmethyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070949
N-[(2-chlorophenyl)methyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071054
N-[(4-methylphenyl)methyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071012
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071029
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907639
N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071084
N-pyridin-4-yl-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070781
N-(1,3-benzothiazol-2-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118820

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 121071009) is N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide is O=C(Nc1nc2ccccc2s1)C1CCCN(c2ccc(-c3cccnc3)nn2)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is YKYPCKLXSUZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-21(25-22-24-18-7-1-2-8-19(18)30-22)16-6-4-12-28(14-16)20-10-9-17(26-27-20)15-5-3-11-23-13-15/h1-3,5,7-11,13,16H,4,6,12,14H2,(H,24,25,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 121071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).