2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide

C23H26N4O2S — CID 20962211

IUPAC2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)c1
InChIInChI=1S/C23H26N4O2S/c1-16-6-8-17(9-7-16)21-22(29)26-23(25-21)10-12-27(13-11-23)15-20(28)24-18-4-3-5-19(14-18)30-2/h3-9,14H,10-13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyOUAJCYCSZINYKQ-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 20962211) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID20962211
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)c1
InChIInChI=1S/C23H26N4O2S/c1-16-6-8-17(9-7-16)21-22(29)26-23(25-21)10-12-27(13-11-23)15-20(28)24-18-4-3-5-19(14-18)30-2/h3-9,14H,10-13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyOUAJCYCSZINYKQ-UHFFFAOYSA-N
XLogP3.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962233
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylphenyl)acetamide
CID 20962366
N-(4-fluorophenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962406
N-(3,5-dimethylphenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029473
2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide
CID 53029409
N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029481
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962255
2-[3-(4-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methoxyphenyl)acetamide
CID 20962326
2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2,5-dimethylphenyl)acetamide
CID 53029476
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365
2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53029402
N-(2-ethylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962167

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 20962211) is 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)c1.
What is the InChIKey of 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is OUAJCYCSZINYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-6-8-17(9-7-16)21-22(29)26-23(25-21)10-12-27(13-11-23)15-20(28)24-18-4-3-5-19(14-18)30-2/h3-9,14H,10-13,15H2,1-2H3,(H,24,28)(H,26,29).
What are the key properties of 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 20962211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).