2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid

C37H43N3O5S — CID 11342691

IUPAC2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
SMILESCCCCCCCCNC(=O)c1ccc(-c2nc(CN(Cc3ccc(OCC(=O)O)cc3)C(=O)CCc3ccccc3)cs2)cc1
InChIInChI=1S/C37H43N3O5S/c1-2-3-4-5-6-10-23-38-36(44)30-16-18-31(19-17-30)37-39-32(27-46-37)25-40(34(41)22-15-28-11-8-7-9-12-28)24-29-13-20-33(21-14-29)45-26-35(42)43/h7-9,11-14,16-21,27H,2-6,10,15,22-26H2,1H3,(H,38,44)(H,42,43)
InChIKeyXEKRVDVNLZIACS-UHFFFAOYSA-N
MW641.83 g/mol
LogP7.53
Rot. Bonds19

About 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid

2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid (PubChem CID 11342691) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
PubChem CID11342691
Molecular FormulaC37H43N3O5S
Molecular Weight641.83 g/mol
Exact Mass641.29
IUPAC Name2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
SMILESCCCCCCCCNC(=O)c1ccc(-c2nc(CN(Cc3ccc(OCC(=O)O)cc3)C(=O)CCc3ccccc3)cs2)cc1
InChIInChI=1S/C37H43N3O5S/c1-2-3-4-5-6-10-23-38-36(44)30-16-18-31(19-17-30)37-39-32(27-46-37)25-40(34(41)22-15-28-11-8-7-9-12-28)24-29-13-20-33(21-14-29)45-26-35(42)43/h7-9,11-14,16-21,27H,2-6,10,15,22-26H2,1H3,(H,38,44)(H,42,43)
InChIKeyXEKRVDVNLZIACS-UHFFFAOYSA-N
XLogP7.53
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-{4-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}formamido)methyl]phenoxy}propanoic acid
CID 10116561
2-[4-({[2-(4-Methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10138146
Thiazole, 30
CID 42617999
2-Methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)carbamoyl]phenoxy}propanoic acid
CID 16109199
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25014222
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzamide
CID 25117746
3-{4-[(R)-1-(2-phenoxy-acetyl)-piperidin-2-yl]-thiazol-2-yl}-benzoic acid
CID 25117747
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117751
sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
CID 25117752
3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117753
methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate
CID 25123086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid (CID 11342691) is 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid is CCCCCCCCNC(=O)c1ccc(-c2nc(CN(Cc3ccc(OCC(=O)O)cc3)C(=O)CCc3ccccc3)cs2)cc1.
What is the InChIKey of 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is XEKRVDVNLZIACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-2-3-4-5-6-10-23-38-36(44)30-16-18-31(19-17-30)37-39-32(27-46-37)25-40(34(41)22-15-28-11-8-7-9-12-28)24-29-13-20-33(21-14-29)45-26-35(42)43/h7-9,11-14,16-21,27H,2-6,10,15,22-26H2,1H3,(H,38,44)(H,42,43).
What are the key properties of 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 641.83 g/mol, XLogP of 7.53, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[4-(octylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11342691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).