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

C27H27N3O3S — CID 57385605

IUPACethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccncc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C27H27N3O3S/c1-2-32-27(31)25-20-34-26(29-25)18-30(17-22-12-14-28-15-13-22)16-21-8-10-24(11-9-21)33-19-23-6-4-3-5-7-23/h3-15,20H,2,16-19H2,1H3
InChIKeyOOJBMOGUJOIIKR-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.50
Rot. Bonds11

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

ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 57385605) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID57385605
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Nameethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccncc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C27H27N3O3S/c1-2-32-27(31)25-20-34-26(29-25)18-30(17-22-12-14-28-15-13-22)16-21-8-10-24(11-9-21)33-19-23-6-4-3-5-7-23/h3-15,20H,2,16-19H2,1H3
InChIKeyOOJBMOGUJOIIKR-UHFFFAOYSA-N
XLogP5.50
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 57385605) is ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(Cc2ccncc2)Cc2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OOJBMOGUJOIIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-2-32-27(31)25-20-34-26(29-25)18-30(17-22-12-14-28-15-13-22)16-21-8-10-24(11-9-21)33-19-23-6-4-3-5-7-23/h3-15,20H,2,16-19H2,1H3.
What are the key properties of ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 57385605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).