8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate

C26H39N3O4S — CID 53382469

About 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate

8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate (PubChem CID 53382469) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate
• PubChem CID: 53382469
• Molecular Formula: C26H39N3O4S
• Molecular Weight: 489.68 g/mol
• Exact Mass: 489.27
• IUPAC Name: 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)s1
• InChI: InChI=1S/C26H39N3O4S/c1-26(2,3)33-25(31)28-15-9-6-4-5-7-12-18-32-24(30)21(20-27)19-22-13-14-23(34-22)29-16-10-8-11-17-29/h13-14,19H,4-12,15-18H2,1-3H3,(H,28,31)/b21-19+
• InChIKey: OQBQVOVRAOKRJF-XUTLUUPISA-N
• XLogP: 6.05
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.68
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate?

The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate (CID 53382469) is 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate.

What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate?

The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate is CC(C)(C)OC(=O)NCCCCCCCCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)s1.

What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate?

The InChIKey is OQBQVOVRAOKRJF-XUTLUUPISA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-26(2,3)33-25(31)28-15-9-6-4-5-7-12-18-32-24(30)21(20-27)19-22-13-14-23(34-22)29-16-10-8-11-17-29/h13-14,19H,4-12,15-18H2,1-3H3,(H,28,31)/b21-19+.

What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate?

8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate has a molecular weight of 489.68 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 53382469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).