(E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine

C32H42FN3O8S — CID 70027180

About (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine

(E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70027180) has the molecular formula C32H42FN3O8S and a molecular weight of 647.77 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine
• PubChem CID: 70027180
• Molecular Formula: C32H42FN3O8S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.27
• IUPAC Name: (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine
• SMILES: COc1cc2c(c(OC)c1OC)N=C(N(C)C1CCN(CCCOCCc3ccc(F)cc3)CC1)SC2.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C28H38FN3O4S.C4H4O4/c1-31(28-30-25-21(19-37-28)18-24(33-2)26(34-3)27(25)35-4)23-10-14-32(15-11-23)13-5-16-36-17-12-20-6-8-22(29)9-7-20;5-3(6)1-2-4(7)8/h6-9,18,23H,5,10-17,19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: MJWGBYUSHBOKPT-WLHGVMLRSA-N
• XLogP: 4.84
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine?

The IUPAC name of (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine (CID 70027180) is (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine.

What is the SMILES notation for (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine?

The canonical SMILES for (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine is COc1cc2c(c(OC)c1OC)N=C(N(C)C1CCN(CCCOCCc3ccc(F)cc3)CC1)SC2.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine?

The InChIKey is MJWGBYUSHBOKPT-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H38FN3O4S.C4H4O4/c1-31(28-30-25-21(19-37-28)18-24(33-2)26(34-3)27(25)35-4)23-10-14-32(15-11-23)13-5-16-36-17-12-20-6-8-22(29)9-7-20;5-3(6)1-2-4(7)8/h6-9,18,23H,5,10-17,19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine?

(E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 647.77 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70027180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).