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

C34H33N3O3S — CID 23143280

IUPAC3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN(CCCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1
InChIInChI=1S/C34H33N3O3S/c38-33(39)20-17-27-15-18-30(19-16-27)40-24-29-13-11-28(12-14-29)23-37(22-6-9-26-7-2-1-3-8-26)34-36-32(25-41-34)31-10-4-5-21-35-31/h1-5,7-8,10-16,18-19,21,25H,6,9,17,20,22-24H2,(H,38,39)
InChIKeyYMMKJHAOTPVNJB-UHFFFAOYSA-N
MW563.72 g/mol
LogP7.44
Rot. Bonds14

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

3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23143280) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23143280
Molecular FormulaC34H33N3O3S
Molecular Weight563.72 g/mol
Exact Mass563.22
IUPAC Name3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN(CCCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1
InChIInChI=1S/C34H33N3O3S/c38-33(39)20-17-27-15-18-30(19-16-27)40-24-29-13-11-28(12-14-29)23-37(22-6-9-26-7-2-1-3-8-26)34-36-32(25-41-34)31-10-4-5-21-35-31/h1-5,7-8,10-16,18-19,21,25H,6,9,17,20,22-24H2,(H,38,39)
InChIKeyYMMKJHAOTPVNJB-UHFFFAOYSA-N
XLogP7.44
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23143280) is 3-[4-[[4-[[3-phenylpropyl-(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-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN(CCCc3ccccc3)c3nc(-c4ccccn4)cs3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is YMMKJHAOTPVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3S/c38-33(39)20-17-27-15-18-30(19-16-27)40-24-29-13-11-28(12-14-29)23-37(22-6-9-26-7-2-1-3-8-26)34-36-32(25-41-34)31-10-4-5-21-35-31/h1-5,7-8,10-16,18-19,21,25H,6,9,17,20,22-24H2,(H,38,39).
What are the key properties of 3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 563.72 g/mol, XLogP of 7.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[3-phenylpropyl-(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23143280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).