tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole

C38H54BClN10O6S2 — CID 161004969

About tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole

tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole (PubChem CID 161004969) has the molecular formula C38H54BClN10O6S2 and a molecular weight of 857.31 g/mol. Its IUPAC name is tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole
• PubChem CID: 161004969
• Molecular Formula: C38H54BClN10O6S2
• Molecular Weight: 857.31 g/mol
• Exact Mass: 856.35
• IUPAC Name: tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cn1cnc(-c2cnc(C3=CCN(C(=O)OC(C)(C)C)CC3)s2)n1.Cn1cnc(-c2cnc(Cl)s2)n1
• InChI: InChI=1S/C16H28BNO4.C16H21N5O2S.C6H5ClN4S/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)23-15(22)21-7-5-11(6-8-21)14-17-9-12(24-14)13-18-10-20(4)19-13;1-11-3-9-5(10-11)4-2-8-6(7)12-4/h8H,9-11H2,1-7H3;5,9-10H,6-8H2,1-4H3;2-3H,1H3
• InChIKey: TWJQFSTWNNFUBJ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 164.74 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.31
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?

The IUPAC name of tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole (CID 161004969) is tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole.

What is the SMILES notation for tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?

The canonical SMILES for tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cn1cnc(-c2cnc(C3=CCN(C(=O)OC(C)(C)C)CC3)s2)n1.Cn1cnc(-c2cnc(Cl)s2)n1.

What is the InChIKey of tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?

The InChIKey is TWJQFSTWNNFUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4.C16H21N5O2S.C6H5ClN4S/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)23-15(22)21-7-5-11(6-8-21)14-17-9-12(24-14)13-18-10-20(4)19-13;1-11-3-9-5(10-11)4-2-8-6(7)12-4/h8H,9-11H2,1-7H3;5,9-10H,6-8H2,1-4H3;2-3H,1H3.

What are the key properties of tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole?

tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole has a molecular weight of 857.31 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole is sourced from PubChem (CID 161004969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).