2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile

C28H25N5S2 — CID 4840090

About 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile

2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile (PubChem CID 4840090) has the molecular formula C28H25N5S2 and a molecular weight of 495.68 g/mol. Its IUPAC name is 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile
• PubChem CID: 4840090
• Molecular Formula: C28H25N5S2
• Molecular Weight: 495.68 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile
• SMILES: N#CC1=C(SCc2ccc(C#N)cc2)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2
• InChI: InChI=1S/C28H25N5S2/c29-15-19-9-11-20(12-10-19)17-34-26-22(16-30)28(13-5-2-6-14-28)24(25(31)33-26)27-32-23(18-35-27)21-7-3-1-4-8-21/h1,3-4,7-12,18,24H,2,5-6,13-14,17H2,(H2,31,33)
• InChIKey: NPUKZPNLKRCUCX-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 98.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.68
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile?

The IUPAC name of 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile (CID 4840090) is 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile?

The canonical SMILES for 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile is N#CC1=C(SCc2ccc(C#N)cc2)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2.

What is the InChIKey of 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile?

The InChIKey is NPUKZPNLKRCUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5S2/c29-15-19-9-11-20(12-10-19)17-34-26-22(16-30)28(13-5-2-6-14-28)24(25(31)33-26)27-32-23(18-35-27)21-7-3-1-4-8-21/h1,3-4,7-12,18,24H,2,5-6,13-14,17H2,(H2,31,33).

What are the key properties of 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile?

2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile has a molecular weight of 495.68 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(4-cyanophenyl)methylsulfanyl]-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile is sourced from PubChem (CID 4840090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).