3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid

C33H31N3O3S — CID 23143310

IUPAC3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1
InChIInChI=1S/C33H31N3O3S/c37-32(38)18-15-26-13-16-29(17-14-26)39-23-28-11-9-27(10-12-28)22-36(21-19-25-6-2-1-3-7-25)33-35-31(24-40-33)30-8-4-5-20-34-30/h1-14,16-17,20,24H,15,18-19,21-23H2,(H,37,38)
InChIKeyFUSJGBIGVCNXDB-UHFFFAOYSA-N
MW549.70 g/mol
LogP7.05
Rot. Bonds13

About 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23143310) has the molecular formula C33H31N3O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23143310
Molecular FormulaC33H31N3O3S
Molecular Weight549.70 g/mol
Exact Mass549.21
IUPAC Name3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1
InChIInChI=1S/C33H31N3O3S/c37-32(38)18-15-26-13-16-29(17-14-26)39-23-28-11-9-27(10-12-28)22-36(21-19-25-6-2-1-3-7-25)33-35-31(24-40-33)30-8-4-5-20-34-30/h1-14,16-17,20,24H,15,18-19,21-23H2,(H,37,38)
InChIKeyFUSJGBIGVCNXDB-UHFFFAOYSA-N
XLogP7.05
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23143310) is 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is FUSJGBIGVCNXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3S/c37-32(38)18-15-26-13-16-29(17-14-26)39-23-28-11-9-27(10-12-28)22-36(21-19-25-6-2-1-3-7-25)33-35-31(24-40-33)30-8-4-5-20-34-30/h1-14,16-17,20,24H,15,18-19,21-23H2,(H,37,38).
What are the key properties of 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 549.70 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[2-phenylethyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23143310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).