2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile

C21H22N4S2 — CID 3377007

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

2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile (PubChem CID 3377007) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile
• PubChem CID: 3377007
• Molecular Formula: C21H22N4S2
• Molecular Weight: 394.57 g/mol
• Exact Mass: 394.13
• IUPAC Name: 2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile
• SMILES: Cc1ccc(-c2csc(C3C(N)=NC(S)=C(C#N)C34CCCCC4)n2)cc1
• InChI: InChI=1S/C21H22N4S2/c1-13-5-7-14(8-6-13)16-12-27-20(24-16)17-18(23)25-19(26)15(11-22)21(17)9-3-2-4-10-21/h5-8,12,17,26H,2-4,9-10H2,1H3,(H2,23,25)
• InChIKey: QGXCRUVIXCXSER-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 75.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile (CID 3377007) is 2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile.

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

The canonical SMILES for 2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile is Cc1ccc(-c2csc(C3C(N)=NC(S)=C(C#N)C34CCCCC4)n2)cc1.

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

The InChIKey is QGXCRUVIXCXSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-13-5-7-14(8-6-13)16-12-27-20(24-16)17-18(23)25-19(26)15(11-22)21(17)9-3-2-4-10-21/h5-8,12,17,26H,2-4,9-10H2,1H3,(H2,23,25).

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

2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile has a molecular weight of 394.57 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile is sourced from PubChem (CID 3377007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).