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

C24H26FN3O2S — CID 22428609

IUPAC2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2cccc(F)c2)cc1
InChIInChI=1S/C24H26FN3O2S/c1-30-20-11-9-19(10-12-20)26-21(29)16-31-23-22(17-7-6-8-18(25)15-17)27-24(28-23)13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3,(H,26,29)
InChIKeyZKBADIRKSLHNEN-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.46
Rot. Bonds5

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

2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 22428609) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID22428609
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2cccc(F)c2)cc1
InChIInChI=1S/C24H26FN3O2S/c1-30-20-11-9-19(10-12-20)26-21(29)16-31-23-22(17-7-6-8-18(25)15-17)27-24(28-23)13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3,(H,26,29)
InChIKeyZKBADIRKSLHNEN-UHFFFAOYSA-N
XLogP5.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 22428579
2-[[2-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-phenylacetamide
CID 18592489
2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744627
N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 50801210
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621
N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428706
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
N-(3,4-dichlorophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428669
N-(3-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
CID 50801208
2-[[2-(2,4-dichlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428810
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365
N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 22428609) is 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2=NC3(CCCCCC3)N=C2c2cccc(F)c2)cc1.
What is the InChIKey of 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZKBADIRKSLHNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-30-20-11-9-19(10-12-20)26-21(29)16-31-23-22(17-7-6-8-18(25)15-17)27-24(28-23)13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3,(H,26,29).
What are the key properties of 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 22428609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).