1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione

C28H32ClN5O2S — CID 142657331

About 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione

1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione (PubChem CID 142657331) has the molecular formula C28H32ClN5O2S and a molecular weight of 538.12 g/mol. Its IUPAC name is 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione
• PubChem CID: 142657331
• Molecular Formula: C28H32ClN5O2S
• Molecular Weight: 538.12 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione
• SMILES: CN(C)CCN(C)c1cc(-c2ccc(CN3CCN(CC=Cc4ccc(Cl)s4)C(=O)C3=O)cc2)ccn1
• InChI: InChI=1S/C28H32ClN5O2S/c1-31(2)15-16-32(3)26-19-23(12-13-30-26)22-8-6-21(7-9-22)20-34-18-17-33(27(35)28(34)36)14-4-5-24-10-11-25(29)37-24/h4-13,19H,14-18,20H2,1-3H3
• InChIKey: FJDRGLCEYDDCBI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 59.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.12
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione?

The IUPAC name of 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione (CID 142657331) is 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione.

What is the SMILES notation for 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione?

The canonical SMILES for 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione is CN(C)CCN(C)c1cc(-c2ccc(CN3CCN(CC=Cc4ccc(Cl)s4)C(=O)C3=O)cc2)ccn1.

What is the InChIKey of 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione?

The InChIKey is FJDRGLCEYDDCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2S/c1-31(2)15-16-32(3)26-19-23(12-13-30-26)22-8-6-21(7-9-22)20-34-18-17-33(27(35)28(34)36)14-4-5-24-10-11-25(29)37-24/h4-13,19H,14-18,20H2,1-3H3.

What are the key properties of 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione?

1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione has a molecular weight of 538.12 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4-[[4-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridinyl]phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 142657331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).