tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine

C67H89ClN16O8S — CID 158881974

About tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine

tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine (PubChem CID 158881974) has the molecular formula C67H89ClN16O8S and a molecular weight of 1314.07 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine
• PubChem CID: 158881974
• Molecular Formula: C67H89ClN16O8S
• Molecular Weight: 1314.07 g/mol
• Exact Mass: 1312.65
• IUPAC Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2nnc(C(C)(C)C)o2)c2ccc(-c3ccnc(Cl)n3)cc2C1.CC(C)n1cc(N)cn1.CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.CS
• InChI: InChI=1S/C33H42N8O4.C27H32ClN5O4.C6H11N3.CH4S/c1-20(2)41-19-24(17-35-41)36-30-34-13-11-26(37-30)22-9-10-25-21(16-27(42)28-38-39-29(44-28)32(3,4)5)12-14-40(18-23(25)15-22)31(43)45-33(6,7)8;1-26(2,3)23-32-31-22(36-23)21(34)14-16-10-12-33(25(35)37-27(4,5)6)15-18-13-17(7-8-19(16)18)20-9-11-29-24(28)30-20;1-5(2)9-4-6(7)3-8-9;1-2/h9-11,13,15,17,19-21H,12,14,16,18H2,1-8H3,(H,34,36,37);7-9,11,13,16H,10,12,14-15H2,1-6H3;3-5H,7H2,1-2H3;2H,1H3/t21-;16-;;/m00../s1
• InChIKey: JDDGPUKWECDXNJ-IMUISJLQSA-N
• XLogP: 14.41
• TPSA: 296.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.07
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine?

The IUPAC name of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine (CID 158881974) is tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine.

What is the SMILES notation for tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine?

The canonical SMILES for tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2nnc(C(C)(C)C)o2)c2ccc(-c3ccnc(Cl)n3)cc2C1.CC(C)n1cc(N)cn1.CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.CS.

What is the InChIKey of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine?

The InChIKey is JDDGPUKWECDXNJ-IMUISJLQSA-N. The full InChI is InChI=1S/C33H42N8O4.C27H32ClN5O4.C6H11N3.CH4S/c1-20(2)41-19-24(17-35-41)36-30-34-13-11-26(37-30)22-9-10-25-21(16-27(42)28-38-39-29(44-28)32(3,4)5)12-14-40(18-23(25)15-22)31(43)45-33(6,7)8;1-26(2,3)23-32-31-22(36-23)21(34)14-16-10-12-33(25(35)37-27(4,5)6)15-18-13-17(7-8-19(16)18)20-9-11-29-24(28)30-20;1-5(2)9-4-6(7)3-8-9;1-2/h9-11,13,15,17,19-21H,12,14,16,18H2,1-8H3,(H,34,36,37);7-9,11,13,16H,10,12,14-15H2,1-6H3;3-5H,7H2,1-2H3;2H,1H3/t21-;16-;;/m00../s1.

What are the key properties of tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine?

tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine has a molecular weight of 1314.07 g/mol, XLogP of 14.41, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;methanethiol;1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 158881974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).