2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C36H34N2O4S — CID 58956128

IUPAC2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(N4CCCCC4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C36H34N2O4S/c1-25-22-31(18-19-32(25)42-24-34(39)40)41-23-33-37-35(28-14-16-30(17-15-28)38-20-6-3-7-21-38)36(43-33)29-12-10-27(11-13-29)26-8-4-2-5-9-26/h2,4-5,8-19,22H,3,6-7,20-21,23-24H2,1H3,(H,39,40)
InChIKeyYNSPDRHTKCLRQS-UHFFFAOYSA-N
MW590.75 g/mol
LogP8.49
Rot. Bonds10

About 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 58956128) has the molecular formula C36H34N2O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID58956128
Molecular FormulaC36H34N2O4S
Molecular Weight590.75 g/mol
Exact Mass590.22
IUPAC Name2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(N4CCCCC4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C36H34N2O4S/c1-25-22-31(18-19-32(25)42-24-34(39)40)41-23-33-37-35(28-14-16-30(17-15-28)38-20-6-3-7-21-38)36(43-33)29-12-10-27(11-13-29)26-8-4-2-5-9-26/h2,4-5,8-19,22H,3,6-7,20-21,23-24H2,1H3,(H,39,40)
InChIKeyYNSPDRHTKCLRQS-UHFFFAOYSA-N
XLogP8.49
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 58956128) is 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(N4CCCCC4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is YNSPDRHTKCLRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O4S/c1-25-22-31(18-19-32(25)42-24-34(39)40)41-23-33-37-35(28-14-16-30(17-15-28)38-20-6-3-7-21-38)36(43-33)29-12-10-27(11-13-29)26-8-4-2-5-9-26/h2,4-5,8-19,22H,3,6-7,20-21,23-24H2,1H3,(H,39,40).
What are the key properties of 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 590.75 g/mol, XLogP of 8.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 58956128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).