2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide

C22H24N4O2S — CID 3144022

IUPAC2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)C(=O)N2)c(C)c1
InChIInChI=1S/C22H24N4O2S/c1-14-6-7-18(15(2)10-14)25-19(27)13-29-21-17(12-24)22(8-4-3-5-9-22)16(11-23)20(28)26-21/h6-7,10,16H,3-5,8-9,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYPSQXYPLCZTDKM-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.93
Rot. Bonds4

About 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide

2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 3144022) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID3144022
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)C(=O)N2)c(C)c1
InChIInChI=1S/C22H24N4O2S/c1-14-6-7-18(15(2)10-14)25-19(27)13-29-21-17(12-24)22(8-4-3-5-9-22)16(11-23)20(28)26-21/h6-7,10,16H,3-5,8-9,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYPSQXYPLCZTDKM-UHFFFAOYSA-N
XLogP3.93
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7029077
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
(1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 6581066
4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 3771552
N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1108558
9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 2833674
7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 3817846
(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 692313
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3142238
(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 747836
4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 2961998
2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7613767

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 3144022) is 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)C(=O)N2)c(C)c1.
What is the InChIKey of 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is YPSQXYPLCZTDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-6-7-18(15(2)10-14)25-19(27)13-29-21-17(12-24)22(8-4-3-5-9-22)16(11-23)20(28)26-21/h6-7,10,16H,3-5,8-9,13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 3144022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).