1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one

C28H26ClN8O2S+ — CID 57141271

About 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one

1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one (PubChem CID 57141271) has the molecular formula C28H26ClN8O2S+ and a molecular weight of 574.09 g/mol. Its IUPAC name is 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one.

Molecular Properties

• Compound Name: 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one
• PubChem CID: 57141271
• Molecular Formula: C28H26ClN8O2S+
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.16
• IUPAC Name: 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one
• SMILES: Nc1ncnc2cc(C[N+]3(Cc4ccc5c(N)ncnc5c4)CCN(C(=O)Cc4ccc(Cl)s4)CC3=O)ccc12
• InChI: InChI=1S/C28H26ClN8O2S/c29-24-6-3-19(40-24)11-25(38)36-7-8-37(26(39)12-36,13-17-1-4-20-22(9-17)32-15-34-27(20)30)14-18-2-5-21-23(10-18)33-16-35-28(21)31/h1-6,9-10,15-16H,7-8,11-14H2,(H2,30,32,34)(H2,31,33,35)/q+1
• InChIKey: HMTRWCWOYANGNR-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 140.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one?

The IUPAC name of 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one (CID 57141271) is 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one.

What is the SMILES notation for 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one?

The canonical SMILES for 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one is Nc1ncnc2cc(C[N+]3(Cc4ccc5c(N)ncnc5c4)CCN(C(=O)Cc4ccc(Cl)s4)CC3=O)ccc12.

What is the InChIKey of 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one?

The InChIKey is HMTRWCWOYANGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN8O2S/c29-24-6-3-19(40-24)11-25(38)36-7-8-37(26(39)12-36,13-17-1-4-20-22(9-17)32-15-34-27(20)30)14-18-2-5-21-23(10-18)33-16-35-28(21)31/h1-6,9-10,15-16H,7-8,11-14H2,(H2,30,32,34)(H2,31,33,35)/q+1.

What are the key properties of 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one?

1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one has a molecular weight of 574.09 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one is sourced from PubChem (CID 57141271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).