(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one

C26H28BrN5O3S — CID 59914399

About (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one

(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one (PubChem CID 59914399) has the molecular formula C26H28BrN5O3S and a molecular weight of 570.51 g/mol. Its IUPAC name is (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one.

Molecular Properties

• Compound Name: (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
• PubChem CID: 59914399
• Molecular Formula: C26H28BrN5O3S
• Molecular Weight: 570.51 g/mol
• Exact Mass: 569.11
• IUPAC Name: (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
• SMILES: [C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc(Br)c3)C[C@@H]2CCS(C)(=O)=O)cc1
• InChI: InChI=1S/C26H28BrN5O3S/c1-19-10-21(27)12-24(11-19)32-16-23(8-9-36(3,34)35)30(17-26(32)33)15-25-13-29-18-31(25)14-20-4-6-22(28-2)7-5-20/h4-7,10-13,18,23H,8-9,14-17H2,1,3H3/t23-/m0/s1
• InChIKey: UUCUXFHNGCOCJD-QHCPKHFHSA-N
• XLogP: 4.21
• TPSA: 79.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one?

The IUPAC name of (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one (CID 59914399) is (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one.

What is the SMILES notation for (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one?

The canonical SMILES for (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one is [C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc(Br)c3)C[C@@H]2CCS(C)(=O)=O)cc1.

What is the InChIKey of (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one?

The InChIKey is UUCUXFHNGCOCJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28BrN5O3S/c1-19-10-21(27)12-24(11-19)32-16-23(8-9-36(3,34)35)30(17-26(32)33)15-25-13-29-18-31(25)14-20-4-6-22(28-2)7-5-20/h4-7,10-13,18,23H,8-9,14-17H2,1,3H3/t23-/m0/s1.

What are the key properties of (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one?

(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one has a molecular weight of 570.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one is sourced from PubChem (CID 59914399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).