ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate

C28H34FN3O4S — CID 22337537

IUPACethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCc2nc(N3CCOCC3)sc2C)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C28H34FN3O4S/c1-3-35-27(33)26(30-19-22-4-8-23(29)9-5-22)18-21-6-10-24(11-7-21)36-15-12-25-20(2)37-28(31-25)32-13-16-34-17-14-32/h4-11,26,30H,3,12-19H2,1-2H3
InChIKeyMGSGIBMITXITOF-UHFFFAOYSA-N
MW527.66 g/mol
LogP4.31
Rot. Bonds12

About ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate

ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate (PubChem CID 22337537) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate
PubChem CID22337537
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC Nameethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCc2nc(N3CCOCC3)sc2C)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C28H34FN3O4S/c1-3-35-27(33)26(30-19-22-4-8-23(29)9-5-22)18-21-6-10-24(11-7-21)36-15-12-25-20(2)37-28(31-25)32-13-16-34-17-14-32/h4-11,26,30H,3,12-19H2,1-2H3
InChIKeyMGSGIBMITXITOF-UHFFFAOYSA-N
XLogP4.31
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate (CID 22337537) is ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCc2nc(N3CCOCC3)sc2C)cc1)NCc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate?
The InChIKey is MGSGIBMITXITOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-3-35-27(33)26(30-19-22-4-8-23(29)9-5-22)18-21-6-10-24(11-7-21)36-15-12-25-20(2)37-28(31-25)32-13-16-34-17-14-32/h4-11,26,30H,3,12-19H2,1-2H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate?
ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate has a molecular weight of 527.66 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 22337537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).