(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

C29H26ClN5OS — CID 54421385

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (PubChem CID 54421385) has the molecular formula C29H26ClN5OS and a molecular weight of 528.08 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
• PubChem CID: 54421385
• Molecular Formula: C29H26ClN5OS
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.15
• IUPAC Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
• SMILES: Nc1ncnc2cc(CN3CCN(Cc4cc5ccc(Cl)cc5s4)[C@@H](Cc4ccccc4)C3=O)ccc12
• InChI: InChI=1S/C29H26ClN5OS/c30-22-8-7-21-14-23(37-27(21)15-22)17-34-10-11-35(29(36)26(34)13-19-4-2-1-3-5-19)16-20-6-9-24-25(12-20)32-18-33-28(24)31/h1-9,12,14-15,18,26H,10-11,13,16-17H2,(H2,31,32,33)/t26-/m0/s1
• InChIKey: WBAUIDITRKLCSW-SANMLTNESA-N
• XLogP: 5.54
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?

The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (CID 54421385) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.

What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?

The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(Cc4cc5ccc(Cl)cc5s4)[C@@H](Cc4ccccc4)C3=O)ccc12.

What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?

The InChIKey is WBAUIDITRKLCSW-SANMLTNESA-N. The full InChI is InChI=1S/C29H26ClN5OS/c30-22-8-7-21-14-23(37-27(21)15-22)17-34-10-11-35(29(36)26(34)13-19-4-2-1-3-5-19)16-20-6-9-24-25(12-20)32-18-33-28(24)31/h1-9,12,14-15,18,26H,10-11,13,16-17H2,(H2,31,32,33)/t26-/m0/s1.

What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one has a molecular weight of 528.08 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 54421385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).