N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide

C25H23F3N4O3S — CID 59296548

About N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide

N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide (PubChem CID 59296548) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
• PubChem CID: 59296548
• Molecular Formula: C25H23F3N4O3S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(=O)NCCO)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C25H23F3N4O3S/c1-29-20-9-8-18(15-19(20)25(26,27)28)31-22(35)24(11-2-12-24)32(23(31)36)17-6-3-16(4-7-17)5-10-21(34)30-13-14-33/h3-4,6-9,15,33H,2,5,10-14H2,(H,30,34)
• InChIKey: IEZDZJQPFUYXHO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?

The IUPAC name of N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide (CID 59296548) is N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide.

What is the SMILES notation for N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?

The canonical SMILES for N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide is [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(=O)NCCO)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?

The InChIKey is IEZDZJQPFUYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-29-20-9-8-18(15-19(20)25(26,27)28)31-22(35)24(11-2-12-24)32(23(31)36)17-6-3-16(4-7-17)5-10-21(34)30-13-14-33/h3-4,6-9,15,33H,2,5,10-14H2,(H,30,34).

What are the key properties of N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide?

N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide has a molecular weight of 516.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide is sourced from PubChem (CID 59296548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).