N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide

C22H24FN3OS2 — CID 50801038

About N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide (PubChem CID 50801038) has the molecular formula C22H24FN3OS2 and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
• PubChem CID: 50801038
• Molecular Formula: C22H24FN3OS2
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.13
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSC1=NC2(CCCCCC2)N=C1c1cccs1)NCc1ccc(F)cc1
• InChI: InChI=1S/C22H24FN3OS2/c23-17-9-7-16(8-10-17)14-24-19(27)15-29-21-20(18-6-5-13-28-18)25-22(26-21)11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14-15H2,(H,24,27)
• InChIKey: ZDBRRTINPJAHLE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide (CID 50801038) is N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide is O=C(CSC1=NC2(CCCCCC2)N=C1c1cccs1)NCc1ccc(F)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide?

The InChIKey is ZDBRRTINPJAHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS2/c23-17-9-7-16(8-10-17)14-24-19(27)15-29-21-20(18-6-5-13-28-18)25-22(26-21)11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14-15H2,(H,24,27).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 50801038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).