ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

C22H22FN5O3S — CID 30866809

IUPACethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)n1
InChIInChI=1S/C22H22FN5O3S/c1-2-31-21(30)18-13-32-22(24-18)25-20(29)15-9-11-28(12-10-15)19-8-7-17(26-27-19)14-3-5-16(23)6-4-14/h3-8,13,15H,2,9-12H2,1H3,(H,24,25,29)
InChIKeyALGYVBQUQOVZAW-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.77
Rot. Bonds6

About ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 30866809) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID30866809
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Nameethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)n1
InChIInChI=1S/C22H22FN5O3S/c1-2-31-21(30)18-13-32-22(24-18)25-20(29)15-9-11-28(12-10-15)19-8-7-17(26-27-19)14-3-5-16(23)6-4-14/h3-8,13,15H,2,9-12H2,1H3,(H,24,25,29)
InChIKeyALGYVBQUQOVZAW-UHFFFAOYSA-N
XLogP3.77
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 30866809) is ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)n1.
What is the InChIKey of ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ALGYVBQUQOVZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-2-31-21(30)18-13-32-22(24-18)25-20(29)15-9-11-28(12-10-15)19-8-7-17(26-27-19)14-3-5-16(23)6-4-14/h3-8,13,15H,2,9-12H2,1H3,(H,24,25,29).
What are the key properties of ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 455.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 30866809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).