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

C34H32N2O3S — CID 44572033

IUPAC3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CC(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1
InChIInChI=1S/C34H32N2O3S/c37-33(38)20-15-25-13-18-31(19-14-25)39-23-27-11-9-26(10-12-27)22-29(16-17-30-8-4-5-21-35-30)34-36-32(24-40-34)28-6-2-1-3-7-28/h1-14,18-19,21,24,29H,15-17,20,22-23H2,(H,37,38)
InChIKeyKUWSLGKTURXEPB-UHFFFAOYSA-N
MW548.71 g/mol
LogP7.76
Rot. Bonds13

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

3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 44572033) has the molecular formula C34H32N2O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID44572033
Molecular FormulaC34H32N2O3S
Molecular Weight548.71 g/mol
Exact Mass548.21
IUPAC Name3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CC(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1
InChIInChI=1S/C34H32N2O3S/c37-33(38)20-15-25-13-18-31(19-14-25)39-23-27-11-9-26(10-12-27)22-29(16-17-30-8-4-5-21-35-30)34-36-32(24-40-34)28-6-2-1-3-7-28/h1-14,18-19,21,24,29H,15-17,20,22-23H2,(H,37,38)
InChIKeyKUWSLGKTURXEPB-UHFFFAOYSA-N
XLogP7.76
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid (CID 44572033) is 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CC(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is KUWSLGKTURXEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3S/c37-33(38)20-15-25-13-18-31(19-14-25)39-23-27-11-9-26(10-12-27)22-29(16-17-30-8-4-5-21-35-30)34-36-32(24-40-34)28-6-2-1-3-7-28/h1-14,18-19,21,24,29H,15-17,20,22-23H2,(H,37,38).
What are the key properties of 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 548.71 g/mol, XLogP of 7.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[2-(4-phenyl-1,3-thiazol-2-yl)-4-pyridin-2-ylbutyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 44572033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).