2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide

C20H23N5O2S — CID 7109391

IUPAC2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
SMILESN#CC1C(N)=NC(SCC(=O)Nc2ccccc2)=C(C(N)=O)C12CCCCC2
InChIInChI=1S/C20H23N5O2S/c21-11-14-17(22)25-19(16(18(23)27)20(14)9-5-2-6-10-20)28-12-15(26)24-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H2,22,25)(H2,23,27)(H,24,26)
InChIKeyPAPKJMFOJWXCQB-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.52
Rot. Bonds5

About 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide

2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide (PubChem CID 7109391) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
PubChem CID7109391
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
SMILESN#CC1C(N)=NC(SCC(=O)Nc2ccccc2)=C(C(N)=O)C12CCCCC2
InChIInChI=1S/C20H23N5O2S/c21-11-14-17(22)25-19(16(18(23)27)20(14)9-5-2-6-10-20)28-12-15(26)24-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H2,22,25)(H2,23,27)(H,24,26)
InChIKeyPAPKJMFOJWXCQB-UHFFFAOYSA-N
XLogP2.52
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
CID 7826577
2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
CID 23796658
2-[(7-amino-6,10-dicyano-8-azaspiro[4.5]deca-6,9-dien-9-yl)sulfanyl]-N-phenylacetamide
CID 1381836
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7029077
2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide
CID 4125677
N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
CID 47149296
N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428706
2-[(1-hydroxycycloheptyl)methylamino]-N-phenylacetamide
CID 65122153
4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
CID 7637013
2-[[2-(2,4-dichlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-phenylacetamide
CID 22428784

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
The IUPAC name of 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide (CID 7109391) is 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide.
What is the SMILES notation for 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
The canonical SMILES for 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide is N#CC1C(N)=NC(SCC(=O)Nc2ccccc2)=C(C(N)=O)C12CCCCC2.
What is the InChIKey of 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
The InChIKey is PAPKJMFOJWXCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c21-11-14-17(22)25-19(16(18(23)27)20(14)9-5-2-6-10-20)28-12-15(26)24-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H2,22,25)(H2,23,27)(H,24,26).
What are the key properties of 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide is sourced from PubChem (CID 7109391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).