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

C25H22FN3O3S — CID 57384854

IUPAC2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3cccnc3)cc2)n1
InChIInChI=1S/C25H22FN3O3S/c26-21-7-3-18(4-8-21)13-29(15-24-28-23(17-33-24)25(30)31)14-19-5-9-22(10-6-19)32-16-20-2-1-11-27-12-20/h1-12,17H,13-16H2,(H,30,31)
InChIKeyOTCSEAAREQFVMP-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.16
Rot. Bonds10

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

2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 57384854) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID57384854
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3cccnc3)cc2)n1
InChIInChI=1S/C25H22FN3O3S/c26-21-7-3-18(4-8-21)13-29(15-24-28-23(17-33-24)25(30)31)14-19-5-9-22(10-6-19)32-16-20-2-1-11-27-12-20/h1-12,17H,13-16H2,(H,30,31)
InChIKeyOTCSEAAREQFVMP-UHFFFAOYSA-N
XLogP5.16
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 57384854) is 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3cccnc3)cc2)n1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OTCSEAAREQFVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c26-21-7-3-18(4-8-21)13-29(15-24-28-23(17-33-24)25(30)31)14-19-5-9-22(10-6-19)32-16-20-2-1-11-27-12-20/h1-12,17H,13-16H2,(H,30,31).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 57384854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).