(5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

C54H57ClN10O12S3 — CID 160879627

About (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

(5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 160879627) has the molecular formula C54H57ClN10O12S3 and a molecular weight of 1169.76 g/mol. Its IUPAC name is (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
• PubChem CID: 160879627
• Molecular Formula: C54H57ClN10O12S3
• Molecular Weight: 1169.76 g/mol
• Exact Mass: 1168.30
• IUPAC Name: (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
• SMILES: C[C@]1(CS(=O)(=O)N2CC=C(C#Cc3ccc(Cl)cc3)CC2)NC(=O)NC1=O.C[C@]1(CS(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)NC(=O)NC1=O.Cc1ccc(C#CC2=CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1
• InChI: InChI=1S/C19H21N3O4S.C18H18ClN3O4S.C17H18N4O4S/c1-14-3-5-15(6-4-14)7-8-16-9-11-22(12-10-16)27(25,26)13-19(2)17(23)20-18(24)21-19;1-18(16(23)20-17(24)21-18)12-27(25,26)22-10-8-14(9-11-22)3-2-13-4-6-15(19)7-5-13;1-17(15(22)19-16(23)20-17)12-26(24,25)21-10-7-13(8-11-21)5-6-14-4-2-3-9-18-14/h3-6,9H,10-13H2,1-2H3,(H2,20,21,23,24);4-8H,9-12H2,1H3,(H2,20,21,23,24);2-4,7,9H,8,10-12H2,1H3,(H2,19,20,22,23)/t19-;18-;17-/m111/s1
• InChIKey: SMWBFQUCJVNKQQ-HQJSFREOSA-N
• XLogP: 2.15
• TPSA: 299.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.76
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 160879627) is (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CC=C(C#Cc3ccc(Cl)cc3)CC2)NC(=O)NC1=O.C[C@]1(CS(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)NC(=O)NC1=O.Cc1ccc(C#CC2=CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1.

What is the InChIKey of (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

The InChIKey is SMWBFQUCJVNKQQ-HQJSFREOSA-N. The full InChI is InChI=1S/C19H21N3O4S.C18H18ClN3O4S.C17H18N4O4S/c1-14-3-5-15(6-4-14)7-8-16-9-11-22(12-10-16)27(25,26)13-19(2)17(23)20-18(24)21-19;1-18(16(23)20-17(24)21-18)12-27(25,26)22-10-8-14(9-11-22)3-2-13-4-6-15(19)7-5-13;1-17(15(22)19-16(23)20-17)12-26(24,25)21-10-7-13(8-11-21)5-6-14-4-2-3-9-18-14/h3-6,9H,10-13H2,1-2H3,(H2,20,21,23,24);4-8H,9-12H2,1H3,(H2,20,21,23,24);2-4,7,9H,8,10-12H2,1H3,(H2,19,20,22,23)/t19-;18-;17-/m111/s1.

What are the key properties of (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?

(5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 1169.76 g/mol, XLogP of 2.15, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 160879627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).