ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate

C35H34FN3O3S — CID 23143320

About ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 23143320) has the molecular formula C35H34FN3O3S and a molecular weight of 595.74 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate
• PubChem CID: 23143320
• Molecular Formula: C35H34FN3O3S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.23
• IUPAC Name: ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1F
• InChI: InChI=1S/C35H34FN3O3S/c1-2-41-34(40)18-16-28-15-17-31(22-32(28)36)42-24-27-13-11-26(12-14-27)23-39(21-19-30-10-6-7-20-37-30)35-38-33(25-43-35)29-8-4-3-5-9-29/h3-15,17,20,22,25H,2,16,18-19,21,23-24H2,1H3
• InChIKey: PKHAMPCTSMYLQJ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate (CID 23143320) is ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1F.

What is the InChIKey of ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate?

The InChIKey is PKHAMPCTSMYLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O3S/c1-2-41-34(40)18-16-28-15-17-31(22-32(28)36)42-24-27-13-11-26(12-14-27)23-39(21-19-30-10-6-7-20-37-30)35-38-33(25-43-35)29-8-4-3-5-9-29/h3-15,17,20,22,25H,2,16,18-19,21,23-24H2,1H3.

What are the key properties of ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate?

ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 595.74 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 23143320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).