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

C22H20N6OS — CID 30365395

IUPACN-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCN(c2ccc(-c3cccnc3)nn2)CC1
InChIInChI=1S/C22H20N6OS/c29-21(25-22-24-18-5-1-2-6-19(18)30-22)15-9-12-28(13-10-15)20-8-7-17(26-27-20)16-4-3-11-23-14-16/h1-8,11,14-15H,9-10,12-13H2,(H,24,25,29)
InChIKeyLTCHVWZDDKLMQA-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-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 30365395) 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-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID30365395
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-4-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCN(c2ccc(-c3cccnc3)nn2)CC1
InChIInChI=1S/C22H20N6OS/c29-21(25-22-24-18-5-1-2-6-19(18)30-22)15-9-12-28(13-10-15)20-8-7-17(26-27-20)16-4-3-11-23-14-16/h1-8,11,14-15H,9-10,12-13H2,(H,24,25,29)
InChIKeyLTCHVWZDDKLMQA-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 30365395) is N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide is O=C(Nc1nc2ccccc2s1)C1CCN(c2ccc(-c3cccnc3)nn2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is LTCHVWZDDKLMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-21(25-22-24-18-5-1-2-6-19(18)30-22)15-9-12-28(13-10-15)20-8-7-17(26-27-20)16-4-3-11-23-14-16/h1-8,11,14-15H,9-10,12-13H2,(H,24,25,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-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-4-carboxamide is sourced from PubChem (CID 30365395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).