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

C24H27FN4O2S — CID 50744627

IUPAC2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(OC)cc1)=N2
InChIInChI=1S/C24H27FN4O2S/c1-3-29-14-12-24(13-15-29)27-22(17-4-10-20(31-2)11-5-17)23(28-24)32-16-21(30)26-19-8-6-18(25)7-9-19/h4-11H,3,12-16H2,1-2H3,(H,26,30)
InChIKeyVQVQSXBFCULKPR-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.22
Rot. Bonds6

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

2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 50744627) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID50744627
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(OC)cc1)=N2
InChIInChI=1S/C24H27FN4O2S/c1-3-29-14-12-24(13-15-29)27-22(17-4-10-20(31-2)11-5-17)23(28-24)32-16-21(30)26-19-8-6-18(25)7-9-19/h4-11H,3,12-16H2,1-2H3,(H,26,30)
InChIKeyVQVQSXBFCULKPR-UHFFFAOYSA-N
XLogP4.22
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744635
2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 50744473
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-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 22428609
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50744695
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744689
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
N-(3-chloro-4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744559
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744657
2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
CID 139434795

Frequently Asked Questions

What is the IUPAC name of 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 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) is 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(OC)cc1)=N2.
What is the InChIKey of 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is VQVQSXBFCULKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-3-29-14-12-24(13-15-29)27-22(17-4-10-20(31-2)11-5-17)23(28-24)32-16-21(30)26-19-8-6-18(25)7-9-19/h4-11H,3,12-16H2,1-2H3,(H,26,30).
What are the key properties of 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 454.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).