(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one

C113H132Br2N20O15S4Sn — CID 159312438

About (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one

(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one (PubChem CID 159312438) has the molecular formula C113H132Br2N20O15S4Sn and a molecular weight of 2417.21 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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one
• PubChem CID: 159312438
• Molecular Formula: C113H132Br2N20O15S4Sn
• Molecular Weight: 2417.21 g/mol
• Exact Mass: 2414.65
• IUPAC Name: (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one
• SMILES: Cc1cc(Br)cc(N2C[C@H](CCS(C)(=O)=O)N(C(=O)OC(C)(C)C)CC2=O)c1.[C-]#[N+]c1ccc(Cn2cncc2C=O)cc1.[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc(Br)c3)C[C@@H]2CCS(C)(=O)=O)cc1.[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc(C)c3)C[C@@H]2CCS(C)(=O)=O)cc1.[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc([Sn](C)(C)C)c3)C[C@@H]2CCS(C)(=O)=O)cc1
• InChI: InChI=1S/C27H31N5O3S.C26H28BrN5O3S.C26H28N5O3S.C19H27BrN2O5S.C12H9N3O.3CH3.Sn/c1-20-11-21(2)13-25(12-20)32-17-24(9-10-36(4,34)35)30(18-27(32)33)16-26-14-29-19-31(26)15-22-5-7-23(28-3)8-6-22;1-19-10-21(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;1-20-5-4-6-23(13-20)31-17-24(11-12-35(3,33)34)29(18-26(31)32)16-25-14-28-19-30(25)15-21-7-9-22(27-2)10-8-21;1-13-8-14(20)10-16(9-13)21-11-15(6-7-28(5,25)26)22(12-17(21)23)18(24)27-19(2,3)4;1-13-11-4-2-10(3-5-11)7-15-9-14-6-12(15)8-16;;;;/h5-8,11-14,19,24H,9-10,15-18H2,1-2,4H3;4-7,10-13,18,23H,8-9,14-17H2,1,3H3;5-10,13-14,19,24H,11-12,15-18H2,1,3H3;8-10,15H,6-7,11-12H2,1-5H3;2-6,8-9H,7H2;3*1H3;/t24-;23-;24-;15-;;;;;/m0000...../s1
• InChIKey: LCSHVSOZBQJIHY-UHAXTOQLSA-N
• XLogP: 17.38
• TPSA: 362.85 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2417.21
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one (CID 159312438) is (5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one is Cc1cc(Br)cc(N2C[C@H](CCS(C)(=O)=O)N(C(=O)OC(C)(C)C)CC2=O)c1.[C-]#[N+]c1ccc(Cn2cncc2C=O)cc1.[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc(Br)c3)C[C@@H]2CCS(C)(=O)=O)cc1.[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc(C)c3)C[C@@H]2CCS(C)(=O)=O)cc1.[C-]#[N+]c1ccc(Cn2cncc2CN2CC(=O)N(c3cc(C)cc([Sn](C)(C)C)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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one?

The InChIKey is LCSHVSOZBQJIHY-UHAXTOQLSA-N. The full InChI is InChI=1S/C27H31N5O3S.C26H28BrN5O3S.C26H28N5O3S.C19H27BrN2O5S.C12H9N3O.3CH3.Sn/c1-20-11-21(2)13-25(12-20)32-17-24(9-10-36(4,34)35)30(18-27(32)33)16-26-14-29-19-31(26)15-22-5-7-23(28-3)8-6-22;1-19-10-21(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;1-20-5-4-6-23(13-20)31-17-24(11-12-35(3,33)34)29(18-26(31)32)16-25-14-28-19-30(25)15-21-7-9-22(27-2)10-8-21;1-13-8-14(20)10-16(9-13)21-11-15(6-7-28(5,25)26)22(12-17(21)23)18(24)27-19(2,3)4;1-13-11-4-2-10(3-5-11)7-15-9-14-6-12(15)8-16;;;;/h5-8,11-14,19,24H,9-10,15-18H2,1-2,4H3;4-7,10-13,18,23H,8-9,14-17H2,1,3H3;5-10,13-14,19,24H,11-12,15-18H2,1,3H3;8-10,15H,6-7,11-12H2,1-5H3;2-6,8-9H,7H2;3*1H3;/t24-;23-;24-;15-;;;;;/m0000...../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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one?

(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one has a molecular weight of 2417.21 g/mol, XLogP of 17.38, 32 rotatable bonds, 0 hydrogen bond donors, and 26 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;tert-butyl (2S)-4-(3-bromo-5-methylphenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazine-1-carboxylate;(5S)-1-(3,5-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one;3-[(4-isocyanophenyl)methyl]imidazole-4-carbaldehyde;(5S)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)-1-(3-methyl-5-trimethylstannylphenyl)piperazin-2-one is sourced from PubChem (CID 159312438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).