(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile

C29H27N5OS — CID 108861665

About (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile (PubChem CID 108861665) has the molecular formula C29H27N5OS and a molecular weight of 493.64 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile
• PubChem CID: 108861665
• Molecular Formula: C29H27N5OS
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.19
• IUPAC Name: (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile
• SMILES: Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)sc2c1
• InChI: InChI=1S/C29H27N5OS/c1-21-7-12-26-27(17-21)36-28(32-26)23-8-10-25(11-9-23)31-19-24(18-30)29(35)34-15-13-33(14-16-34)20-22-5-3-2-4-6-22/h2-12,17,19,31H,13-16,20H2,1H3/b24-19-
• InChIKey: WRWNRAVQENTSCN-CLCOLTQESA-N
• XLogP: 5.44
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile (CID 108861665) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile is Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)sc2c1.

What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile?

The InChIKey is WRWNRAVQENTSCN-CLCOLTQESA-N. The full InChI is InChI=1S/C29H27N5OS/c1-21-7-12-26-27(17-21)36-28(32-26)23-8-10-25(11-9-23)31-19-24(18-30)29(35)34-15-13-33(14-16-34)20-22-5-3-2-4-6-22/h2-12,17,19,31H,13-16,20H2,1H3/b24-19-.

What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile?

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile has a molecular weight of 493.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile is sourced from PubChem (CID 108861665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).