N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide

C23H24F2N4OS — CID 50744598

About N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide (PubChem CID 50744598) has the molecular formula C23H24F2N4OS and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
• PubChem CID: 50744598
• Molecular Formula: C23H24F2N4OS
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
• SMILES: CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccccc1)=N2
• InChI: InChI=1S/C23H24F2N4OS/c1-2-29-12-10-23(11-13-29)27-21(16-6-4-3-5-7-16)22(28-23)31-15-20(30)26-19-9-8-17(24)14-18(19)25/h3-9,14H,2,10-13,15H2,1H3,(H,26,30)
• InChIKey: ZCGSBOVZSMOXBU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 57.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide (CID 50744598) is N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide is CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccccc1)=N2.

What is the InChIKey of N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?

The InChIKey is ZCGSBOVZSMOXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4OS/c1-2-29-12-10-23(11-13-29)27-21(16-6-4-3-5-7-16)22(28-23)31-15-20(30)26-19-9-8-17(24)14-18(19)25/h3-9,14H,2,10-13,15H2,1H3,(H,26,30).

What are the key properties of N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?

N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 50744598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).