[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C25H30N4O4S — CID 38021284

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 38021284) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 38021284
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: CCN(c1ccc(NC(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1)C(C)C
• InChI: InChI=1S/C25H30N4O4S/c1-6-29(16(2)3)20-11-9-19(10-12-20)27-23(30)14-32-25(31)21-8-7-13-26-24(21)34-15-22-17(4)28-33-18(22)5/h7-13,16H,6,14-15H2,1-5H3,(H,27,30)
• InChIKey: ZXSUHULMDGBLEV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 38021284) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

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

The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is CCN(c1ccc(NC(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1)C(C)C.

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

The InChIKey is ZXSUHULMDGBLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-6-29(16(2)3)20-11-9-19(10-12-20)27-23(30)14-32-25(31)21-8-7-13-26-24(21)34-15-22-17(4)28-33-18(22)5/h7-13,16H,6,14-15H2,1-5H3,(H,27,30).

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

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 38021284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).