tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

C78H113BBrN9O8S3 — CID 165019591

About tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (PubChem CID 165019591) has the molecular formula C78H113BBrN9O8S3 and a molecular weight of 1491.73 g/mol. Its IUPAC name is tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• PubChem CID: 165019591
• Molecular Formula: C78H113BBrN9O8S3
• Molecular Weight: 1491.73 g/mol
• Exact Mass: 1489.72
• IUPAC Name: tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• SMILES: CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCC(c2ccc3sc(Br)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4=CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H35N3O2S.C24H33N3O2S.C18H23BrN2O2S.C12H22BNO2/c2*1-16-6-8-20(27(15-16)23(28)29-24(2,3)4)18-7-9-21-19(14-18)25-22(30-21)17-10-12-26(5)13-11-17;1-11-5-7-14(21(10-11)17(22)23-18(2,3)4)12-6-8-15-13(9-12)20-16(19)24-15;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h7,9,14,16-17,20H,6,8,10-13,15H2,1-5H3;7,9-10,14,16,20H,6,8,11-13,15H2,1-5H3;6,8-9,11,14H,5,7,10H2,1-4H3;6H,7-9H2,1-5H3/t2*16-,20?;11-,14?;/m000./s1
• InChIKey: KYNNXCUAIYZKLS-WEMDDAPDSA-N
• XLogP: 19.18
• TPSA: 155.47 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.73
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The IUPAC name of tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (CID 165019591) is tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

What is the SMILES notation for tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The canonical SMILES for tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCC(c2ccc3sc(Br)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4=CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The InChIKey is KYNNXCUAIYZKLS-WEMDDAPDSA-N. The full InChI is InChI=1S/C24H35N3O2S.C24H33N3O2S.C18H23BrN2O2S.C12H22BNO2/c2*1-16-6-8-20(27(15-16)23(28)29-24(2,3)4)18-7-9-21-19(14-18)25-22(30-21)17-10-12-26(5)13-11-17;1-11-5-7-14(21(10-11)17(22)23-18(2,3)4)12-6-8-15-13(9-12)20-16(19)24-15;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h7,9,14,16-17,20H,6,8,10-13,15H2,1-5H3;7,9-10,14,16,20H,6,8,11-13,15H2,1-5H3;6,8-9,11,14H,5,7,10H2,1-4H3;6H,7-9H2,1-5H3/t2*16-,20?;11-,14?;/m000./s1.

What are the key properties of tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 1491.73 g/mol, XLogP of 19.18, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 165019591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).