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

C21H24N4O2S — CID 1069450

IUPAC2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C21H24N4O2S/c1-14-18(19(27)25-15-8-4-2-5-9-15)21(10-6-3-7-11-21)16(12-22)20(24-14)28-13-17(23)26/h2,4-5,8-9,24H,3,6-7,10-11,13H2,1H3,(H2,23,26)(H,25,27)
InChIKeyRHBJVFYWXNXPEB-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.41
Rot. Bonds5

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

2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide (PubChem CID 1069450) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
PubChem CID1069450
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C21H24N4O2S/c1-14-18(19(27)25-15-8-4-2-5-9-15)21(10-6-3-7-11-21)16(12-22)20(24-14)28-13-17(23)26/h2,4-5,8-9,24H,3,6-7,10-11,13H2,1H3,(H2,23,26)(H,25,27)
InChIKeyRHBJVFYWXNXPEB-UHFFFAOYSA-N
XLogP3.41
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide
CID 657980
2-[(9-tert-butyl-1,5-dicyano-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]-N-phenylacetamide
CID 661305
2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-(2-cyanophenyl)acetamide
CID 2393775
Uck2-IN-135546812
CID 135546812
5-cyano-2-methyl-N,4-diphenyl-6-sulfanylidene-1H-pyridine-3-carboxamide
CID 2833665
N-(2-cyanophenyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)sulfanyl]propanamide
CID 135505422
2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 572433
N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135411090
2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 661054
5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 2998145
5-cyano-2-methyl-N-phenyl-4-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide
CID 4961645

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide (CID 1069450) is 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(N)=O)N1.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The InChIKey is RHBJVFYWXNXPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-18(19(27)25-15-8-4-2-5-9-15)21(10-6-3-7-11-21)16(12-22)20(24-14)28-13-17(23)26/h2,4-5,8-9,24H,3,6-7,10-11,13H2,1H3,(H2,23,26)(H,25,27).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanyl-1-cyano-4-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide is sourced from PubChem (CID 1069450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).