ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate

C27H33FN4O6S — CID 90245211

About ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate

ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate (PubChem CID 90245211) has the molecular formula C27H33FN4O6S and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate
• PubChem CID: 90245211
• Molecular Formula: C27H33FN4O6S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.21
• IUPAC Name: ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate
• SMILES: CCCCOc1c(C(=O)OCC)n(N(C)C(=O)OC(C)(C)C)cc(-c2nnc(Cc3ccc(F)cc3)s2)c1=O
• InChI: InChI=1S/C27H33FN4O6S/c1-7-9-14-37-23-21(25(34)36-8-2)32(31(6)26(35)38-27(3,4)5)16-19(22(23)33)24-30-29-20(39-24)15-17-10-12-18(28)13-11-17/h10-13,16H,7-9,14-15H2,1-6H3
• InChIKey: WFANQFFJSYNAFA-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 112.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate?

The IUPAC name of ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate (CID 90245211) is ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate.

What is the SMILES notation for ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate?

The canonical SMILES for ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate is CCCCOc1c(C(=O)OCC)n(N(C)C(=O)OC(C)(C)C)cc(-c2nnc(Cc3ccc(F)cc3)s2)c1=O.

What is the InChIKey of ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate?

The InChIKey is WFANQFFJSYNAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O6S/c1-7-9-14-37-23-21(25(34)36-8-2)32(31(6)26(35)38-27(3,4)5)16-19(22(23)33)24-30-29-20(39-24)15-17-10-12-18(28)13-11-17/h10-13,16H,7-9,14-15H2,1-6H3.

What are the key properties of ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate?

ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate is sourced from PubChem (CID 90245211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).