(Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C26H24N4O2S — CID 170912870

About (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170912870) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170912870
• Molecular Formula: C26H24N4O2S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.16
• IUPAC Name: (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: Cc1cc(C)cc(OCCCn2cc(/C=C(/C#N)C(=O)Nc3nccs3)c3ccccc32)c1
• InChI: InChI=1S/C26H24N4O2S/c1-18-12-19(2)14-22(13-18)32-10-5-9-30-17-21(23-6-3-4-7-24(23)30)15-20(16-27)25(31)29-26-28-8-11-33-26/h3-4,6-8,11-15,17H,5,9-10H2,1-2H3,(H,28,29,31)/b20-15-
• InChIKey: WVWCJKSTPATWEC-HKWRFOASSA-N
• XLogP: 5.73
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170912870) is (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1cc(C)cc(OCCCn2cc(/C=C(/C#N)C(=O)Nc3nccs3)c3ccccc32)c1.

What is the InChIKey of (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is WVWCJKSTPATWEC-HKWRFOASSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-18-12-19(2)14-22(13-18)32-10-5-9-30-17-21(23-6-3-4-7-24(23)30)15-20(16-27)25(31)29-26-28-8-11-33-26/h3-4,6-8,11-15,17H,5,9-10H2,1-2H3,(H,28,29,31)/b20-15-.

What are the key properties of (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 456.57 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).