tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C57H73N7O3S2 — CID 158808797

About tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 158808797) has the molecular formula C57H73N7O3S2 and a molecular weight of 968.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 158808797
• Molecular Formula: C57H73N7O3S2
• Molecular Weight: 968.39 g/mol
• Exact Mass: 967.52
• IUPAC Name: tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1.CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)Cn5cnc6cccnc65)CC4)n3)ccc21
• InChI: InChI=1S/C30H35N5OS.C27H38N2O2S/c1-29(2)11-12-30(3,4)23-16-21(7-8-22(23)29)25-18-37-28(33-25)20-9-14-34(15-10-20)26(36)17-35-19-32-24-6-5-13-31-27(24)35;1-25(2,3)31-24(30)29-14-10-18(11-15-29)23-28-22(17-32-23)19-8-9-20-21(16-19)27(6,7)13-12-26(20,4)5/h5-8,13,16,18-20H,9-12,14-15,17H2,1-4H3;8-9,16-18H,10-15H2,1-7H3
• InChIKey: IUKJEGQJUGTMRH-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 106.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.39
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 158808797) is tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1.CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)Cn5cnc6cccnc65)CC4)n3)ccc21.

What is the InChIKey of tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is IUKJEGQJUGTMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5OS.C27H38N2O2S/c1-29(2)11-12-30(3,4)23-16-21(7-8-22(23)29)25-18-37-28(33-25)20-9-14-34(15-10-20)26(36)17-35-19-32-24-6-5-13-31-27(24)35;1-25(2,3)31-24(30)29-14-10-18(11-15-29)23-28-22(17-32-23)19-8-9-20-21(16-19)27(6,7)13-12-26(20,4)5/h5-8,13,16,18-20H,9-12,14-15,17H2,1-4H3;8-9,16-18H,10-15H2,1-7H3.

What are the key properties of tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 968.39 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-imidazo[4,5-b]pyridin-3-yl-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 158808797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).