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

C20H23N5O2S — CID 23796658

IUPAC2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
SMILESN#CC1=C(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/h1,3-4,7-8,25H,2,5-6,9-10,12,22H2,(H2,23,27)(H,24,26)
InChIKeyFTFHMSAZJUAYGA-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.30
Rot. Bonds5

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

2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide (PubChem CID 23796658) 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-1,4-diene-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
PubChem CID23796658
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-1,4-diene-5-carboxamide
SMILESN#CC1=C(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/h1,3-4,7-8,25H,2,5-6,9-10,12,22H2,(H2,23,27)(H,24,26)
InChIKeyFTFHMSAZJUAYGA-UHFFFAOYSA-N
XLogP2.30
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 1381836
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CID 23007606
2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 23007589
2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
CID 7109391
2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide
CID 1371628
2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 4125675
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
2-[(1-hydroxycycloheptyl)methylamino]-N-phenylacetamide
CID 65122153
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2213430
2-[[5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2876005
4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
CID 7637013
2-[[(4R)-5-cyano-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1108592

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The IUPAC name of 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide (CID 23796658) is 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide.
What is the SMILES notation for 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The canonical SMILES for 2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide is N#CC1=C(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-1,4-diene-5-carboxamide?
The InChIKey is FTFHMSAZJUAYGA-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/h1,3-4,7-8,25H,2,5-6,9-10,12,22H2,(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-1,4-diene-5-carboxamide?
2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 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-1,4-diene-5-carboxamide is sourced from PubChem (CID 23796658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).