1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)

C27H30N4O8S — CID 70186461

About 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)

1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid) (PubChem CID 70186461) has the molecular formula C27H30N4O8S and a molecular weight of 570.62 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid).

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)
• PubChem CID: 70186461
• Molecular Formula: C27H30N4O8S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.18
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)
• SMILES: NC(CN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C19H22N4S.2C4H4O4/c20-16(19-21-17-8-4-5-9-18(17)24-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15;2*5-3(6)1-2-4(7)8/h1-9,16H,10-14,20H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: WZBDIHJOAQOHQX-LVEZLNDCSA-N
• XLogP: 2.54
• TPSA: 194.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid) (CID 70186461) is 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid).

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid) is NC(CN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)?

The InChIKey is WZBDIHJOAQOHQX-LVEZLNDCSA-N. The full InChI is InChI=1S/C19H22N4S.2C4H4O4/c20-16(19-21-17-8-4-5-9-18(17)24-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15;2*5-3(6)1-2-4(7)8/h1-9,16H,10-14,20H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid)?

1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid) has a molecular weight of 570.62 g/mol, XLogP of 2.54, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)ethanamine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 70186461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).