(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide

C44H48N6O5S — CID 53303422

About (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 53303422) has the molecular formula C44H48N6O5S and a molecular weight of 772.97 g/mol. Its IUPAC name is (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
• PubChem CID: 53303422
• Molecular Formula: C44H48N6O5S
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.34
• IUPAC Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
• SMILES: CC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)CC1
• InChI: InChI=1S/C44H48N6O5S/c1-34(51)47-26-28-48(29-27-47)40-17-12-39(13-18-40)33-50(43(52)21-16-35-14-19-41(20-15-35)56(2,54)55)42(30-36-6-4-3-5-7-36)44(53)49-24-22-46(23-25-49)32-38-10-8-37(31-45)9-11-38/h3-21,42H,22-30,32-33H2,1-2H3/b21-16+/t42-/m0/s1
• InChIKey: WZSBVOMFBMXLHY-PWVARUQHSA-N
• XLogP: 4.63
• TPSA: 125.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 53303422) is (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide is CC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)CC1.

What is the InChIKey of (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide?

The InChIKey is WZSBVOMFBMXLHY-PWVARUQHSA-N. The full InChI is InChI=1S/C44H48N6O5S/c1-34(51)47-26-28-48(29-27-47)40-17-12-39(13-18-40)33-50(43(52)21-16-35-14-19-41(20-15-35)56(2,54)55)42(30-36-6-4-3-5-7-36)44(53)49-24-22-46(23-25-49)32-38-10-8-37(31-45)9-11-38/h3-21,42H,22-30,32-33H2,1-2H3/b21-16+/t42-/m0/s1.

What are the key properties of (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide?

(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 772.97 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 53303422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).