N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide

C34H36N6O5S — CID 99660136

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 99660136) has the molecular formula C34H36N6O5S and a molecular weight of 640.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
• PubChem CID: 99660136
• Molecular Formula: C34H36N6O5S
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1OC
• InChI: InChI=1S/C34H36N6O5S/c1-44-28-13-12-23(20-29(28)45-2)14-15-35-30(41)22-46-34-37-26-11-7-6-10-25(26)32-36-27(33(43)40(32)34)21-31(42)39-18-16-38(17-19-39)24-8-4-3-5-9-24/h3-13,20,27H,14-19,21-22H2,1-2H3,(H,35,41)/t27-/m0/s1
• InChIKey: JHSYJCZWCFFEIY-MHZLTWQESA-N
• XLogP: 3.49
• TPSA: 116.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide (CID 99660136) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

The InChIKey is JHSYJCZWCFFEIY-MHZLTWQESA-N. The full InChI is InChI=1S/C34H36N6O5S/c1-44-28-13-12-23(20-29(28)45-2)14-15-35-30(41)22-46-34-37-26-11-7-6-10-25(26)32-36-27(33(43)40(32)34)21-31(42)39-18-16-38(17-19-39)24-8-4-3-5-9-24/h3-13,20,27H,14-19,21-22H2,1-2H3,(H,35,41)/t27-/m0/s1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 640.77 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 99660136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).