(E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

C30H39N3O7S — CID 70197473

About (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

(E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70197473) has the molecular formula C30H39N3O7S and a molecular weight of 585.72 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
• PubChem CID: 70197473
• Molecular Formula: C30H39N3O7S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.25
• IUPAC Name: (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
• SMILES: COc1cc(OC)cc(OCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C26H35N3O3S.C4H4O4/c1-28(26-27-25-9-5-4-8-20(25)19-33-26)21-10-13-29(14-11-21)12-6-7-15-32-24-17-22(30-2)16-23(18-24)31-3;5-3(6)1-2-4(7)8/h4-5,8-9,16-18,21H,6-7,10-15,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: RKLIYCRONOQKKL-WLHGVMLRSA-N
• XLogP: 4.91
• TPSA: 121.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

The IUPAC name of (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 70197473) is (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

What is the SMILES notation for (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

The canonical SMILES for (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is COc1cc(OC)cc(OCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

The InChIKey is RKLIYCRONOQKKL-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H35N3O3S.C4H4O4/c1-28(26-27-25-9-5-4-8-20(25)19-33-26)21-10-13-29(14-11-21)12-6-7-15-32-24-17-22(30-2)16-23(18-24)31-3;5-3(6)1-2-4(7)8/h4-5,8-9,16-18,21H,6-7,10-15,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?

(E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 585.72 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70197473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).