ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate

C28H27FN2O3S — CID 57385349

IUPACethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C28H27FN2O3S/c1-2-33-28(32)26-20-35-27(30-26)18-31(16-21-8-12-24(29)13-9-21)17-22-10-14-25(15-11-22)34-19-23-6-4-3-5-7-23/h3-15,20H,2,16-19H2,1H3
InChIKeyWZURHVMXDQVWCD-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.24
Rot. Bonds11

About ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 57385349) has the molecular formula C28H27FN2O3S and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID57385349
Molecular FormulaC28H27FN2O3S
Molecular Weight490.60 g/mol
Exact Mass490.17
IUPAC Nameethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C28H27FN2O3S/c1-2-33-28(32)26-20-35-27(30-26)18-31(16-21-8-12-24(29)13-9-21)17-22-10-14-25(15-11-22)34-19-23-6-4-3-5-7-23/h3-15,20H,2,16-19H2,1H3
InChIKeyWZURHVMXDQVWCD-UHFFFAOYSA-N
XLogP6.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 57385349) is ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WZURHVMXDQVWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3S/c1-2-33-28(32)26-20-35-27(30-26)18-31(16-21-8-12-24(29)13-9-21)17-22-10-14-25(15-11-22)34-19-23-6-4-3-5-7-23/h3-15,20H,2,16-19H2,1H3.
What are the key properties of ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 57385349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).