(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C20H20N8OS — CID 97428826

About (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 97428826) has the molecular formula C20H20N8OS and a molecular weight of 420.50 g/mol. Its IUPAC name is (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 97428826
• Molecular Formula: C20H20N8OS
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.15
• IUPAC Name: (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: Cc1nc2cc(NC(=O)[C@H]3CCCN(c4ccc(-n5cncn5)nn4)C3)ccc2s1
• InChI: InChI=1S/C20H20N8OS/c1-13-23-16-9-15(4-5-17(16)30-13)24-20(29)14-3-2-8-27(10-14)18-6-7-19(26-25-18)28-12-21-11-22-28/h4-7,9,11-12,14H,2-3,8,10H2,1H3,(H,24,29)/t14-/m0/s1
• InChIKey: ZMNNETSXQJXVFF-AWEZNQCLSA-N
• XLogP: 2.83
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 97428826) is (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1nc2cc(NC(=O)[C@H]3CCCN(c4ccc(-n5cncn5)nn4)C3)ccc2s1.

What is the InChIKey of (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is ZMNNETSXQJXVFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N8OS/c1-13-23-16-9-15(4-5-17(16)30-13)24-20(29)14-3-2-8-27(10-14)18-6-7-19(26-25-18)28-12-21-11-22-28/h4-7,9,11-12,14H,2-3,8,10H2,1H3,(H,24,29)/t14-/m0/s1.

What are the key properties of (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 97428826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).