3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C26H24N4OS — CID 42907203

About 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 42907203) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
• PubChem CID: 42907203
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
• SMILES: N#CCCn1cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4s3)C2)c2ccccc21
• InChI: InChI=1S/C26H24N4OS/c27-14-6-16-29-17-19(21-8-1-3-10-23(21)29)12-13-25(31)30-15-5-7-20(18-30)26-28-22-9-2-4-11-24(22)32-26/h1-4,8-13,17,20H,5-7,15-16,18H2/b13-12+
• InChIKey: VLEYJOXJXIIDKX-OUKQBFOZSA-N
• XLogP: 5.58
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 42907203) is 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4s3)C2)c2ccccc21.

What is the InChIKey of 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

The InChIKey is VLEYJOXJXIIDKX-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H24N4OS/c27-14-6-16-29-17-19(21-8-1-3-10-23(21)29)12-13-25(31)30-15-5-7-20(18-30)26-28-22-9-2-4-11-24(22)32-26/h1-4,8-13,17,20H,5-7,15-16,18H2/b13-12+.

What are the key properties of 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 440.57 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 42907203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).