3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

C24H25N3S — CID 3843288

About 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3843288) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3843288
• Molecular Formula: C24H25N3S
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.18
• IUPAC Name: 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(NC=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1C
• InChI: InChI=1S/C24H25N3S/c1-16(2)11-19-6-8-20(9-7-19)23-15-28-24(27-23)21(13-25)14-26-22-10-5-17(3)18(4)12-22/h5-10,12,14-16,26H,11H2,1-4H3
• InChIKey: ZAJQAMXKYFIWSO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3843288) is 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(NC=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1C.

What is the InChIKey of 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is ZAJQAMXKYFIWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S/c1-16(2)11-19-6-8-20(9-7-19)23-15-28-24(27-23)21(13-25)14-26-22-10-5-17(3)18(4)12-22/h5-10,12,14-16,26H,11H2,1-4H3.

What are the key properties of 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 387.55 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3843288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).