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

C24H27N5O4S — CID 30354368

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

ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 30354368) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 30354368
• Molecular Formula: C24H27N5O4S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.18
• IUPAC Name: ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccccc4OC)nn3)C2)n1
• InChI: InChI=1S/C24H27N5O4S/c1-3-33-22(30)13-17-15-34-24(25-17)26-23(31)16-7-6-12-29(14-16)21-11-10-19(27-28-21)18-8-4-5-9-20(18)32-2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3,(H,25,26,31)/t16-/m1/s1
• InChIKey: NTMWPJBICQHCMS-MRXNPFEDSA-N
• XLogP: 3.57
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 30354368) is ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccccc4OC)nn3)C2)n1.

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

The InChIKey is NTMWPJBICQHCMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-3-33-22(30)13-17-15-34-24(25-17)26-23(31)16-7-6-12-29(14-16)21-11-10-19(27-28-21)18-8-4-5-9-20(18)32-2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3,(H,25,26,31)/t16-/m1/s1.

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

ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 481.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[(3R)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 30354368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).