(E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C25H21N3O3S — CID 143044710

About (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 143044710) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 143044710
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CC(=O)C1CCC1c1ccc(N/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
• InChI: InChI=1S/C25H21N3O3S/c1-15(29)20-7-8-21(20)16-2-5-19(6-3-16)27-12-18(11-26)25-28-22(13-32-25)17-4-9-23-24(10-17)31-14-30-23/h2-6,9-10,12-13,20-21,27H,7-8,14H2,1H3/b18-12+
• InChIKey: ITHFADFTSOVFKK-LDADJPATSA-N
• XLogP: 5.60
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 143044710) is (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is CC(=O)C1CCC1c1ccc(N/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1.

What is the InChIKey of (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is ITHFADFTSOVFKK-LDADJPATSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-15(29)20-7-8-21(20)16-2-5-19(6-3-16)27-12-18(11-26)25-28-22(13-32-25)17-4-9-23-24(10-17)31-14-30-23/h2-6,9-10,12-13,20-21,27H,7-8,14H2,1H3/b18-12+.

What are the key properties of (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 443.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 143044710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).