1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

C60H78BClN18O6 — CID 158395585

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (PubChem CID 158395585) has the molecular formula C60H78BClN18O6 and a molecular weight of 1193.67 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• PubChem CID: 158395585
• Molecular Formula: C60H78BClN18O6
• Molecular Weight: 1193.67 g/mol
• Exact Mass: 1192.61
• IUPAC Name: 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• SMILES: CCN1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ncnc(Nc4cnn(C)c4)n3)cc2C1.CCN1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.Cn1cc(Nc2ncnc(Cl)n2)cn1
• InChI: InChI=1S/C27H33N9O2.C26H38BN3O4.C7H7ClN6/c1-6-36-10-9-17(12-22(37)24-32-25(38-34-24)27(2,3)4)21-8-7-18(11-19(21)14-36)23-28-16-29-26(33-23)31-20-13-30-35(5)15-20;1-9-30-13-12-17(15-21(31)22-28-23(32-29-22)24(2,3)4)20-11-10-19(14-18(20)16-30)27-33-25(5,6)26(7,8)34-27;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h7-8,11,13,15-17H,6,9-10,12,14H2,1-5H3,(H,28,29,31,33);10-11,14,17H,9,12-13,15-16H2,1-8H3;2-4H,1H3,(H,9,10,12,13)/t2*17-;/m00./s1
• InChIKey: GXMSUQGMZPWRFD-OOZXSOIMSA-N
• XLogP: 9.53
• TPSA: 273.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.67
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (CID 158395585) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is CCN1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ncnc(Nc4cnn(C)c4)n3)cc2C1.CCN1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.Cn1cc(Nc2ncnc(Cl)n2)cn1.

What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The InChIKey is GXMSUQGMZPWRFD-OOZXSOIMSA-N. The full InChI is InChI=1S/C27H33N9O2.C26H38BN3O4.C7H7ClN6/c1-6-36-10-9-17(12-22(37)24-32-25(38-34-24)27(2,3)4)21-8-7-18(11-19(21)14-36)23-28-16-29-26(33-23)31-20-13-30-35(5)15-20;1-9-30-13-12-17(15-21(31)22-28-23(32-29-22)24(2,3)4)20-11-10-19(14-18(20)16-30)27-33-25(5,6)26(7,8)34-27;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h7-8,11,13,15-17H,6,9-10,12,14H2,1-5H3,(H,28,29,31,33);10-11,14,17H,9,12-13,15-16H2,1-8H3;2-4H,1H3,(H,9,10,12,13)/t2*17-;/m00./s1.

What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 1193.67 g/mol, XLogP of 9.53, 14 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 158395585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).