2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C31H34N4O2S — CID 3529954

About 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 3529954) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 3529954
• Molecular Formula: C31H34N4O2S
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc4c(c3)NC(=O)C(=Cc3ccccc3)S4)CC2)c1
• InChI: InChI=1S/C31H34N4O2S/c1-22-9-10-23(2)27(19-22)35-17-15-34(16-18-35)14-6-13-32-30(36)25-11-12-28-26(21-25)33-31(37)29(38-28)20-24-7-4-3-5-8-24/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: VXJTVZNYNYRBHP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 3529954) is 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc4c(c3)NC(=O)C(=Cc3ccccc3)S4)CC2)c1.

What is the InChIKey of 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is VXJTVZNYNYRBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-22-9-10-23(2)27(19-22)35-17-15-34(16-18-35)14-6-13-32-30(36)25-11-12-28-26(21-25)33-31(37)29(38-28)20-24-7-4-3-5-8-24/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 526.71 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3529954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).