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

C27H26FN3O3S — CID 57384853

IUPACethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3cccnc3)cc2)n1
InChIInChI=1S/C27H26FN3O3S/c1-2-33-27(32)25-19-35-26(30-25)17-31(15-20-5-9-23(28)10-6-20)16-21-7-11-24(12-8-21)34-18-22-4-3-13-29-14-22/h3-14,19H,2,15-18H2,1H3
InChIKeySMIUAWMUPRBQJD-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.64
Rot. Bonds11

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

ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 57384853) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID57384853
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Nameethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3cccnc3)cc2)n1
InChIInChI=1S/C27H26FN3O3S/c1-2-33-27(32)25-19-35-26(30-25)17-31(15-20-5-9-23(28)10-6-20)16-21-7-11-24(12-8-21)34-18-22-4-3-13-29-14-22/h3-14,19H,2,15-18H2,1H3
InChIKeySMIUAWMUPRBQJD-UHFFFAOYSA-N
XLogP5.64
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 57384853) is ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3cccnc3)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SMIUAWMUPRBQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-2-33-27(32)25-19-35-26(30-25)17-31(15-20-5-9-23(28)10-6-20)16-21-7-11-24(12-8-21)34-18-22-4-3-13-29-14-22/h3-14,19H,2,15-18H2,1H3.
What are the key properties of ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 57384853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).