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

C22H27BrN4O3S — CID 20947358

IUPACethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)CC1
InChIInChI=1S/C22H27BrN4O3S/c1-2-30-22(29)16-9-13-27(14-10-16)21(28)15-7-11-26(12-8-15)20-6-3-17(24-25-20)18-4-5-19(23)31-18/h3-6,15-16H,2,7-14H2,1H3
InChIKeyJZHCNDNMTSKUKX-UHFFFAOYSA-N
MW507.45 g/mol
LogP3.99
Rot. Bonds5

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

ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 20947358) has the molecular formula C22H27BrN4O3S and a molecular weight of 507.45 g/mol. Its IUPAC name is ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID20947358
Molecular FormulaC22H27BrN4O3S
Molecular Weight507.45 g/mol
Exact Mass506.10
IUPAC Nameethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)CC1
InChIInChI=1S/C22H27BrN4O3S/c1-2-30-22(29)16-9-13-27(14-10-16)21(28)15-7-11-26(12-8-15)20-6-3-17(24-25-20)18-4-5-19(23)31-18/h3-6,15-16H,2,7-14H2,1H3
InChIKeyJZHCNDNMTSKUKX-UHFFFAOYSA-N
XLogP3.99
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 20947358) is ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)CC1.
What is the InChIKey of ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is JZHCNDNMTSKUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3S/c1-2-30-22(29)16-9-13-27(14-10-16)21(28)15-7-11-26(12-8-15)20-6-3-17(24-25-20)18-4-5-19(23)31-18/h3-6,15-16H,2,7-14H2,1H3.
What are the key properties of ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-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 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20947358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).