(Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide

C23H34FN3O3S — CID 89281239

About (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide

(Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide (PubChem CID 89281239) has the molecular formula C23H34FN3O3S and a molecular weight of 451.61 g/mol. Its IUPAC name is (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide.

Molecular Properties

• Compound Name: (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide
• PubChem CID: 89281239
• Molecular Formula: C23H34FN3O3S
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.23
• IUPAC Name: (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide
• SMILES: CCN(CCO)C(=O)C(C/C(=C/S)NC)CN1CCC2(CC1)OCc1ccc(F)cc12
• InChI: InChI=1S/C23H34FN3O3S/c1-3-27(10-11-28)22(29)18(12-20(16-31)25-2)14-26-8-6-23(7-9-26)21-13-19(24)5-4-17(21)15-30-23/h4-5,13,16,18,25,28,31H,3,6-12,14-15H2,1-2H3/b20-16-
• InChIKey: JWYBASDVSVRKBY-SILNSSARSA-N
• XLogP: 2.48
• TPSA: 65.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide?

The IUPAC name of (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide (CID 89281239) is (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide.

What is the SMILES notation for (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide?

The canonical SMILES for (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide is CCN(CCO)C(=O)C(C/C(=C/S)NC)CN1CCC2(CC1)OCc1ccc(F)cc12.

What is the InChIKey of (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide?

The InChIKey is JWYBASDVSVRKBY-SILNSSARSA-N. The full InChI is InChI=1S/C23H34FN3O3S/c1-3-27(10-11-28)22(29)18(12-20(16-31)25-2)14-26-8-6-23(7-9-26)21-13-19(24)5-4-17(21)15-30-23/h4-5,13,16,18,25,28,31H,3,6-12,14-15H2,1-2H3/b20-16-.

What are the key properties of (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide?

(Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide has a molecular weight of 451.61 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide is sourced from PubChem (CID 89281239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).