3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid

C30H27N3O5S — CID 10745039

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2sccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C30H27N3O5S/c1-33(30-32-24-9-5-6-10-26(24)38-30)16-17-37-22-13-11-20(12-14-22)19-25(29(35)36)31-28-23(15-18-39-28)27(34)21-7-3-2-4-8-21/h2-15,18,25,31H,16-17,19H2,1H3,(H,35,36)
InChIKeyHISHBJDIQCILRV-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.74
Rot. Bonds12

About 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid (PubChem CID 10745039) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid
PubChem CID10745039
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2sccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C30H27N3O5S/c1-33(30-32-24-9-5-6-10-26(24)38-30)16-17-37-22-13-11-20(12-14-22)19-25(29(35)36)31-28-23(15-18-39-28)27(34)21-7-3-2-4-8-21/h2-15,18,25,31H,16-17,19H2,1H3,(H,35,36)
InChIKeyHISHBJDIQCILRV-UHFFFAOYSA-N
XLogP5.74
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid (CID 10745039) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid is CN(CCOc1ccc(CC(Nc2sccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid?
The InChIKey is HISHBJDIQCILRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-33(30-32-24-9-5-6-10-26(24)38-30)16-17-37-22-13-11-20(12-14-22)19-25(29(35)36)31-28-23(15-18-39-28)27(34)21-7-3-2-4-8-21/h2-15,18,25,31H,16-17,19H2,1H3,(H,35,36).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid has a molecular weight of 541.63 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoic acid is sourced from PubChem (CID 10745039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).