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

C21H25N5O2S — CID 7826577

IUPAC2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
SMILESCc1ccc(NC(=O)CSC2=C(C(N)=O)C3(CCCCC3)C(C#N)C(N)=N2)cc1
InChIInChI=1S/C21H25N5O2S/c1-13-5-7-14(8-6-13)25-16(27)12-29-20-17(19(24)28)21(9-3-2-4-10-21)15(11-22)18(23)26-20/h5-8,15H,2-4,9-10,12H2,1H3,(H2,23,26)(H2,24,28)(H,25,27)
InChIKeyIUIMJFXRFYLLMX-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.82
Rot. Bonds5

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

2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide (PubChem CID 7826577) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
PubChem CID7826577
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide
SMILESCc1ccc(NC(=O)CSC2=C(C(N)=O)C3(CCCCC3)C(C#N)C(N)=N2)cc1
InChIInChI=1S/C21H25N5O2S/c1-13-5-7-14(8-6-13)25-16(27)12-29-20-17(19(24)28)21(9-3-2-4-10-21)15(11-22)18(23)26-20/h5-8,15H,2-4,9-10,12H2,1H3,(H2,23,26)(H2,24,28)(H,25,27)
InChIKeyIUIMJFXRFYLLMX-UHFFFAOYSA-N
XLogP2.82
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
The IUPAC name of 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide (CID 7826577) is 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide.
What is the SMILES notation for 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
The canonical SMILES for 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide is Cc1ccc(NC(=O)CSC2=C(C(N)=O)C3(CCCCC3)C(C#N)C(N)=N2)cc1.
What is the InChIKey of 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
The InChIKey is IUIMJFXRFYLLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13-5-7-14(8-6-13)25-16(27)12-29-20-17(19(24)28)21(9-3-2-4-10-21)15(11-22)18(23)26-20/h5-8,15H,2-4,9-10,12H2,1H3,(H2,23,26)(H2,24,28)(H,25,27).
What are the key properties of 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide?
2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyano-4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carboxamide is sourced from PubChem (CID 7826577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).