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

C19H21N3OS — CID 4961645

IUPAC1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(S)N1
InChIInChI=1S/C19H21N3OS/c1-13-16(17(23)22-14-8-4-2-5-9-14)19(10-6-3-7-11-19)15(12-20)18(24)21-13/h2,4-5,8-9,21,24H,3,6-7,10-11H2,1H3,(H,22,23)
InChIKeyJUTVYLYWKQBDJI-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.12
Rot. Bonds2

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

1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide (PubChem CID 4961645) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide.

Molecular Properties

Compound Name1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
PubChem CID4961645
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(S)N1
InChIInChI=1S/C19H21N3OS/c1-13-16(17(23)22-14-8-4-2-5-9-14)19(10-6-3-7-11-19)15(12-20)18(24)21-13/h2,4-5,8-9,21,24H,3,6-7,10-11H2,1H3,(H,22,23)
InChIKeyJUTVYLYWKQBDJI-UHFFFAOYSA-N
XLogP4.12
TPSA64.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The IUPAC name of 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide (CID 4961645) is 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide.
What is the SMILES notation for 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The canonical SMILES for 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(S)N1.
What is the InChIKey of 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
The InChIKey is JUTVYLYWKQBDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13-16(17(23)22-14-8-4-2-5-9-14)19(10-6-3-7-11-19)15(12-20)18(24)21-13/h2,4-5,8-9,21,24H,3,6-7,10-11H2,1H3,(H,22,23).
What are the key properties of 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide?
1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-methyl-N-phenyl-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide is sourced from PubChem (CID 4961645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).