ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C19H22N8O3S — CID 97428788

About ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 97428788) has the molecular formula C19H22N8O3S and a molecular weight of 442.51 g/mol. Its IUPAC name is ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 97428788
• Molecular Formula: C19H22N8O3S
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.15
• IUPAC Name: ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)n1
• InChI: InChI=1S/C19H22N8O3S/c1-2-30-17(28)8-14-10-31-19(22-14)23-18(29)13-4-3-7-26(9-13)15-5-6-16(25-24-15)27-12-20-11-21-27/h5-6,10-13H,2-4,7-9H2,1H3,(H,22,23,29)/t13-/m0/s1
• InChIKey: HGILLWYXYCMGGN-ZDUSSCGKSA-N
• XLogP: 1.47
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 97428788) is ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)n1.

What is the InChIKey of ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is HGILLWYXYCMGGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N8O3S/c1-2-30-17(28)8-14-10-31-19(22-14)23-18(29)13-4-3-7-26(9-13)15-5-6-16(25-24-15)27-12-20-11-21-27/h5-6,10-13H,2-4,7-9H2,1H3,(H,22,23,29)/t13-/m0/s1.

What are the key properties of ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 442.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 97428788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).