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

C29H35F2N3O5S — CID 70027544

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

(Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70027544) has the molecular formula C29H35F2N3O5S and a molecular weight of 575.68 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
• PubChem CID: 70027544
• Molecular Formula: C29H35F2N3O5S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.23
• IUPAC Name: (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
• SMILES: CN(C1=Nc2ccccc2CS1)C1CCN(CCCOCCc2ccc(F)c(F)c2)CC1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C25H31F2N3OS.C4H4O4/c1-29(25-28-24-6-3-2-5-20(24)18-32-25)21-9-13-30(14-10-21)12-4-15-31-16-11-19-7-8-22(26)23(27)17-19;5-3(6)1-2-4(7)8/h2-3,5-8,17,21H,4,9-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: PVNGVKIOVUQDBK-BTJKTKAUSA-N
• XLogP: 4.96
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.96
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 (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

The IUPAC name of (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 70027544) is (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

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

The canonical SMILES for (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is CN(C1=Nc2ccccc2CS1)C1CCN(CCCOCCc2ccc(F)c(F)c2)CC1.O=C(O)/C=C\C(=O)O.

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

The InChIKey is PVNGVKIOVUQDBK-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H31F2N3OS.C4H4O4/c1-29(25-28-24-6-3-2-5-20(24)18-32-25)21-9-13-30(14-10-21)12-4-15-31-16-11-19-7-8-22(26)23(27)17-19;5-3(6)1-2-4(7)8/h2-3,5-8,17,21H,4,9-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

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

(Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 575.68 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70027544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).