ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate

C22H27BrN4O3S — CID 92715750

About ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 92715750) has the molecular formula C22H27BrN4O3S and a molecular weight of 507.45 g/mol. Its IUPAC name is ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 92715750
• Molecular Formula: C22H27BrN4O3S
• Molecular Weight: 507.45 g/mol
• Exact Mass: 506.10
• IUPAC Name: ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)C1
• InChI: InChI=1S/C22H27BrN4O3S/c1-2-30-22(29)16-4-3-11-27(14-16)21(28)15-9-12-26(13-10-15)20-8-5-17(24-25-20)18-6-7-19(23)31-18/h5-8,15-16H,2-4,9-14H2,1H3/t16-/m1/s1
• InChIKey: USMZOPSTWWMYPA-MRXNPFEDSA-N
• XLogP: 3.99
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate (CID 92715750) is ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)C1.

What is the InChIKey of ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?

The InChIKey is USMZOPSTWWMYPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27BrN4O3S/c1-2-30-22(29)16-4-3-11-27(14-16)21(28)15-9-12-26(13-10-15)20-8-5-17(24-25-20)18-6-7-19(23)31-18/h5-8,15-16H,2-4,9-14H2,1H3/t16-/m1/s1.

What are the key properties of ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?

ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 507.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92715750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).