2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid

C39H37N3O5S — CID 91177184

IUPAC2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNC(=O)C(=Cc2ccccc2)Cc2csc(-c3ccc(C(=O)NCCCCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C39H37N3O5S/c43-36(44)26-47-35-20-14-30(15-21-35)25-41-38(46)33(23-29-12-5-2-6-13-29)24-34-27-48-39(42-34)32-18-16-31(17-19-32)37(45)40-22-8-7-11-28-9-3-1-4-10-28/h1-6,9-10,12-21,23,27H,7-8,11,22,24-26H2,(H,40,45)(H,41,46)(H,43,44)
InChIKeyDTZXZOCRHLTMEV-UHFFFAOYSA-N
MW659.81 g/mol
LogP6.97
Rot. Bonds16

About 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid

2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid (PubChem CID 91177184) has the molecular formula C39H37N3O5S and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid
PubChem CID91177184
Molecular FormulaC39H37N3O5S
Molecular Weight659.81 g/mol
Exact Mass659.25
IUPAC Name2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNC(=O)C(=Cc2ccccc2)Cc2csc(-c3ccc(C(=O)NCCCCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C39H37N3O5S/c43-36(44)26-47-35-20-14-30(15-21-35)25-41-38(46)33(23-29-12-5-2-6-13-29)24-34-27-48-39(42-34)32-18-16-31(17-19-32)37(45)40-22-8-7-11-28-9-3-1-4-10-28/h1-6,9-10,12-21,23,27H,7-8,11,22,24-26H2,(H,40,45)(H,41,46)(H,43,44)
InChIKeyDTZXZOCRHLTMEV-UHFFFAOYSA-N
XLogP6.97
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
CID 11365843
2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
CID 11763985
4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
(E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108771112
4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]-N-(2-phenylethyl)benzamide
CID 5470459
2-phenoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739624
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-propoxybenzamide
CID 35341843
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-phenylacetamide
CID 35344893
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55662555
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
N-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9043200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid (CID 91177184) is 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CNC(=O)C(=Cc2ccccc2)Cc2csc(-c3ccc(C(=O)NCCCCc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is DTZXZOCRHLTMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O5S/c43-36(44)26-47-35-20-14-30(15-21-35)25-41-38(46)33(23-29-12-5-2-6-13-29)24-34-27-48-39(42-34)32-18-16-31(17-19-32)37(45)40-22-8-7-11-28-9-3-1-4-10-28/h1-6,9-10,12-21,23,27H,7-8,11,22,24-26H2,(H,40,45)(H,41,46)(H,43,44).
What are the key properties of 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid?
2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 659.81 g/mol, XLogP of 6.97, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 91177184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).