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

C26H26N4O3S — CID 57385354

IUPACethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccc(OCc3ccncc3)cc2)Cc2cccnc2)n1
InChIInChI=1S/C26H26N4O3S/c1-2-32-26(31)24-19-34-25(29-24)17-30(16-22-4-3-11-28-14-22)15-20-5-7-23(8-6-20)33-18-21-9-12-27-13-10-21/h3-14,19H,2,15-18H2,1H3
InChIKeyOMSFKRAXXCGVKB-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.89
Rot. Bonds11

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

ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 57385354) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID57385354
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Nameethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccc(OCc3ccncc3)cc2)Cc2cccnc2)n1
InChIInChI=1S/C26H26N4O3S/c1-2-32-26(31)24-19-34-25(29-24)17-30(16-22-4-3-11-28-14-22)15-20-5-7-23(8-6-20)33-18-21-9-12-27-13-10-21/h3-14,19H,2,15-18H2,1H3
InChIKeyOMSFKRAXXCGVKB-UHFFFAOYSA-N
XLogP4.89
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 57385354) is ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(Cc2ccc(OCc3ccncc3)cc2)Cc2cccnc2)n1.
What is the InChIKey of ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OMSFKRAXXCGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-2-32-26(31)24-19-34-25(29-24)17-30(16-22-4-3-11-28-14-22)15-20-5-7-23(8-6-20)33-18-21-9-12-27-13-10-21/h3-14,19H,2,15-18H2,1H3.
What are the key properties of ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 474.59 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-(pyridin-4-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 57385354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).