7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

C44H54BClN6O8S2 — CID 159291371

About 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole (PubChem CID 159291371) has the molecular formula C44H54BClN6O8S2 and a molecular weight of 905.35 g/mol. Its IUPAC name is 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole.

Molecular Properties

• Compound Name: 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• PubChem CID: 159291371
• Molecular Formula: C44H54BClN6O8S2
• Molecular Weight: 905.35 g/mol
• Exact Mass: 904.32
• IUPAC Name: 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2nccnc2c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1.O=S(=O)(CC1CCCC1)c1cc(Cl)cc2nccnc12
• InChI: InChI=1S/C19H21N3O3S.C14H15ClN2O2S.C11H18BNO3/c1-12-18(13(2)25-22-12)15-9-16-19(21-8-7-20-16)17(10-15)26(23,24)11-14-5-3-4-6-14;15-11-7-12-14(17-6-5-16-12)13(8-11)20(18,19)9-10-3-1-2-4-10;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h7-10,14H,3-6,11H2,1-2H3;5-8,10H,1-4,9H2;1-6H3
• InChIKey: LADYUCOFCHZEKF-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 190.36 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.35
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?

The IUPAC name of 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole (CID 159291371) is 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole.

What is the SMILES notation for 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?

The canonical SMILES for 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole is Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2nccnc2c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1.O=S(=O)(CC1CCCC1)c1cc(Cl)cc2nccnc12.

What is the InChIKey of 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?

The InChIKey is LADYUCOFCHZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.C14H15ClN2O2S.C11H18BNO3/c1-12-18(13(2)25-22-12)15-9-16-19(21-8-7-20-16)17(10-15)26(23,24)11-14-5-3-4-6-14;15-11-7-12-14(17-6-5-16-12)13(8-11)20(18,19)9-10-3-1-2-4-10;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h7-10,14H,3-6,11H2,1-2H3;5-8,10H,1-4,9H2;1-6H3.

What are the key properties of 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?

7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole has a molecular weight of 905.35 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole is sourced from PubChem (CID 159291371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).