2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid

C26H28N2O3S — CID 23125416

IUPAC2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1OCCc1nc(N2CC=C(c3ccccc3)CC2)sc1C
InChIInChI=1S/C26H28N2O3S/c1-18-8-9-20(17-25(29)30)16-24(18)31-15-12-23-19(2)32-26(27-23)28-13-10-22(11-14-28)21-6-4-3-5-7-21/h3-10,16H,11-15,17H2,1-2H3,(H,29,30)
InChIKeyYUYFOHKXHJYGNF-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.30
Rot. Bonds8

About 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid

2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (PubChem CID 23125416) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
PubChem CID23125416
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1OCCc1nc(N2CC=C(c3ccccc3)CC2)sc1C
InChIInChI=1S/C26H28N2O3S/c1-18-8-9-20(17-25(29)30)16-24(18)31-15-12-23-19(2)32-26(27-23)28-13-10-22(11-14-28)21-6-4-3-5-7-21/h3-10,16H,11-15,17H2,1-2H3,(H,29,30)
InChIKeyYUYFOHKXHJYGNF-UHFFFAOYSA-N
XLogP5.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (CID 23125416) is 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is Cc1ccc(CC(=O)O)cc1OCCc1nc(N2CC=C(c3ccccc3)CC2)sc1C.
What is the InChIKey of 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The InChIKey is YUYFOHKXHJYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-8-9-20(17-25(29)30)16-24(18)31-15-12-23-19(2)32-26(27-23)28-13-10-22(11-14-28)21-6-4-3-5-7-21/h3-10,16H,11-15,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid has a molecular weight of 448.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[2-[5-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 23125416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).