2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H20F3N5O2S — CID 23007589

IUPAC2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESN#CC1=C(N)NC(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)=C(C#N)C12CCCCC2
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)31-14-6-4-13(5-7-14)28-17(30)12-32-19-16(11-26)20(8-2-1-3-9-20)15(10-25)18(27)29-19/h4-7,29H,1-3,8-9,12,27H2,(H,28,30)
InChIKeyDUSLWCGOOPXOFD-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.24
Rot. Bonds5

About 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 23007589) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID23007589
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESN#CC1=C(N)NC(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)=C(C#N)C12CCCCC2
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)31-14-6-4-13(5-7-14)28-17(30)12-32-19-16(11-26)20(8-2-1-3-9-20)15(10-25)18(27)29-19/h4-7,29H,1-3,8-9,12,27H2,(H,28,30)
InChIKeyDUSLWCGOOPXOFD-UHFFFAOYSA-N
XLogP4.24
TPSA123.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(7-amino-6,10-dicyano-8-azaspiro[4.5]deca-6,9-dien-9-yl)sulfanyl]-N-phenylacetamide
CID 1381836
N-(4-acetylphenyl)-2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]acetamide
CID 23007606
2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
CID 23796658
2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7029077
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 23007649
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711300
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
2-(2H-triazol-4-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71296686
2-(1H-indol-3-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4164690
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53291510

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 23007589) is 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is N#CC1=C(N)NC(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)=C(C#N)C12CCCCC2.
What is the InChIKey of 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is DUSLWCGOOPXOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)31-14-6-4-13(5-7-14)28-17(30)12-32-19-16(11-26)20(8-2-1-3-9-20)15(10-25)18(27)29-19/h4-7,29H,1-3,8-9,12,27H2,(H,28,30).
What are the key properties of 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 463.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 23007589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).