(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C21H21N7OS — CID 52907639

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

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 52907639) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
• PubChem CID: 52907639
• Molecular Formula: C21H21N7OS
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.15
• IUPAC Name: (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
• SMILES: Cc1ccc2nc(NC(=O)[C@H]3CCCN(c4ccc(-n5cccn5)nn4)C3)sc2c1
• InChI: InChI=1S/C21H21N7OS/c1-14-5-6-16-17(12-14)30-21(23-16)24-20(29)15-4-2-10-27(13-15)18-7-8-19(26-25-18)28-11-3-9-22-28/h3,5-9,11-12,15H,2,4,10,13H2,1H3,(H,23,24,29)/t15-/m0/s1
• InChIKey: FDLRSZHUUUPKLB-HNNXBMFYSA-N
• XLogP: 3.44
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 52907639) is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is Cc1ccc2nc(NC(=O)[C@H]3CCCN(c4ccc(-n5cccn5)nn4)C3)sc2c1.

What is the InChIKey of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?

The InChIKey is FDLRSZHUUUPKLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-14-5-6-16-17(12-14)30-21(23-16)24-20(29)15-4-2-10-27(13-15)18-7-8-19(26-25-18)28-11-3-9-22-28/h3,5-9,11-12,15H,2,4,10,13H2,1H3,(H,23,24,29)/t15-/m0/s1.

What are the key properties of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 52907639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).