(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one

C28H35N3O5S — CID 18177389

About (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one

(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one (PubChem CID 18177389) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
• PubChem CID: 18177389
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
• SMILES: CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H31N3OS.C4H4O4/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26;5-3(6)1-2-4(7)8/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: LMBCREWHCDEWPC-WLHGVMLRSA-N
• XLogP: 4.62
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one?

The IUPAC name of (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one (CID 18177389) is (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one.

What is the SMILES notation for (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one?

The canonical SMILES for (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one is CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one?

The InChIKey is LMBCREWHCDEWPC-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H31N3OS.C4H4O4/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26;5-3(6)1-2-4(7)8/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one?

(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one has a molecular weight of 525.67 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one is sourced from PubChem (CID 18177389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).