methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

C31H27N3O5S — CID 18625956

About methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 18625956) has the molecular formula C31H27N3O5S and a molecular weight of 553.64 g/mol. Its IUPAC name is methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 18625956
• Molecular Formula: C31H27N3O5S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.17
• IUPAC Name: methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)Sc1nc2ccccc2o1
• InChI: InChI=1S/C31H27N3O5S/c1-37-30(36)28(40-31-34-26-7-2-3-8-27(26)39-31)20-21-9-15-24(16-10-21)38-19-18-33-29(35)23-13-11-22(12-14-23)25-6-4-5-17-32-25/h2-17,28H,18-20H2,1H3,(H,33,35)
• InChIKey: LAYRJCAFCWNFEC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (CID 18625956) is methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)Sc1nc2ccccc2o1.

What is the InChIKey of methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is LAYRJCAFCWNFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5S/c1-37-30(36)28(40-31-34-26-7-2-3-8-27(26)39-31)20-21-9-15-24(16-10-21)38-19-18-33-29(35)23-13-11-22(12-14-23)25-6-4-5-17-32-25/h2-17,28H,18-20H2,1H3,(H,33,35).

What are the key properties of methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 553.64 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 18625956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).