6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one

C30H29N3O4S — CID 4668367

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one (PubChem CID 4668367) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
• PubChem CID: 4668367
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
• SMILES: Cc1cccc(C=C2Sc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3N(C)C2=O)c1
• InChI: InChI=1S/C30H29N3O4S/c1-20-4-3-5-21(14-20)16-28-30(35)31(2)24-17-23(7-9-27(24)38-28)29(34)33-12-10-32(11-13-33)18-22-6-8-25-26(15-22)37-19-36-25/h3-9,14-17H,10-13,18-19H2,1-2H3
• InChIKey: QSUZZTNUMOICBT-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one (CID 4668367) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one.

What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one is Cc1cccc(C=C2Sc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3N(C)C2=O)c1.

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?

The InChIKey is QSUZZTNUMOICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-20-4-3-5-21(14-20)16-28-30(35)31(2)24-17-23(7-9-27(24)38-28)29(34)33-12-10-32(11-13-33)18-22-6-8-25-26(15-22)37-19-36-25/h3-9,14-17H,10-13,18-19H2,1-2H3.

What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one has a molecular weight of 527.65 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4668367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).