N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C32H36N4O4S — CID 3637217

About N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 3637217) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 3637217
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: COc1ccccc1CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CSc3ccccc3)CC2)C1=O
• InChI: InChI=1S/C32H36N4O4S/c1-40-28-15-9-8-10-25(28)16-19-33-29(37)22-35-24-36(26-11-4-2-5-12-26)32(31(35)39)17-20-34(21-18-32)30(38)23-41-27-13-6-3-7-14-27/h2-15H,16-24H2,1H3,(H,33,37)
• InChIKey: FVEMPOOBJRRSHN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 3637217) is N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is COc1ccccc1CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CSc3ccccc3)CC2)C1=O.

What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is FVEMPOOBJRRSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-40-28-15-9-8-10-25(28)16-19-33-29(37)22-35-24-36(26-11-4-2-5-12-26)32(31(35)39)17-20-34(21-18-32)30(38)23-41-27-13-6-3-7-14-27/h2-15H,16-24H2,1H3,(H,33,37).

What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 572.73 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyphenyl)ethyl]-2-[4-oxo-1-phenyl-8-(2-phenylsulfanylacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 3637217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).