but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

C30H38FN3O5S — CID 70027486

About but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70027486) has the molecular formula C30H38FN3O5S and a molecular weight of 571.72 g/mol. Its IUPAC name is but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

• Compound Name: but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
• PubChem CID: 70027486
• Molecular Formula: C30H38FN3O5S
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.25
• IUPAC Name: but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
• SMILES: CN(C1=Nc2ccccc2CS1)C1CCN(CCCCOCCc2ccc(F)cc2)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C26H34FN3OS.C4H4O4/c1-29(26-28-25-7-3-2-6-22(25)20-32-26)24-12-16-30(17-13-24)15-4-5-18-31-19-14-21-8-10-23(27)11-9-21;5-3(6)1-2-4(7)8/h2-3,6-11,24H,4-5,12-20H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: GGRSSACTQMGPRH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

The IUPAC name of but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 70027486) is but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

What is the SMILES notation for but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

The canonical SMILES for but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is CN(C1=Nc2ccccc2CS1)C1CCN(CCCCOCCc2ccc(F)cc2)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

The InChIKey is GGRSSACTQMGPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3OS.C4H4O4/c1-29(26-28-25-7-3-2-6-22(25)20-32-26)24-12-16-30(17-13-24)15-4-5-18-31-19-14-21-8-10-23(27)11-9-21;5-3(6)1-2-4(7)8/h2-3,6-11,24H,4-5,12-20H2,1H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 571.72 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70027486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).