[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C26H29N3O5S — CID 43027128

About [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 43027128) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 43027128
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1
• InChI: InChI=1S/C26H29N3O5S/c1-4-5-6-9-24(31)28-20-12-10-19(11-13-20)23(30)15-33-26(32)21-8-7-14-27-25(21)35-16-22-17(2)29-34-18(22)3/h7-8,10-14H,4-6,9,15-16H2,1-3H3,(H,28,31)
• InChIKey: ITXMYJWXVOPAEP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.54
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 [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 43027128) is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

What is the SMILES notation for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

The canonical SMILES for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1.

What is the InChIKey of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

The InChIKey is ITXMYJWXVOPAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-5-6-9-24(31)28-20-12-10-19(11-13-20)23(30)15-33-26(32)21-8-7-14-27-25(21)35-16-22-17(2)29-34-18(22)3/h7-8,10-14H,4-6,9,15-16H2,1-3H3,(H,28,31).

What are the key properties of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 43027128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).