2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one

C50H70BBrN6O6S2 — CID 161336404

About 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one

2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one (PubChem CID 161336404) has the molecular formula C50H70BBrN6O6S2 and a molecular weight of 1006.00 g/mol. Its IUPAC name is 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one.

Molecular Properties

• Compound Name: 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one
• PubChem CID: 161336404
• Molecular Formula: C50H70BBrN6O6S2
• Molecular Weight: 1006.00 g/mol
• Exact Mass: 1004.41
• IUPAC Name: 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one
• SMILES: CC1(C)CCC(=O)c2cc(-c3csc(N4CCC(NCCO)CC4)n3)ccc21.CC1(C)CCC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OCCNC1CCN(c2nc(Br)cs2)CC1
• InChI: InChI=1S/C22H29N3O2S.C18H25BO3.C10H16BrN3OS/c1-22(2)8-5-20(27)17-13-15(3-4-18(17)22)19-14-28-21(24-19)25-10-6-16(7-11-25)23-9-12-26;1-16(2)10-9-15(20)13-11-12(7-8-14(13)16)19-21-17(3,4)18(5,6)22-19;11-9-7-16-10(13-9)14-4-1-8(2-5-14)12-3-6-15/h3-4,13-14,16,23,26H,5-12H2,1-2H3;7-8,11H,9-10H2,1-6H3;7-8,12,15H,1-6H2
• InChIKey: VMCARZVCNBKXHH-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 149.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.00
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one?

The IUPAC name of 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one (CID 161336404) is 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one.

What is the SMILES notation for 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one?

The canonical SMILES for 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one is CC1(C)CCC(=O)c2cc(-c3csc(N4CCC(NCCO)CC4)n3)ccc21.CC1(C)CCC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OCCNC1CCN(c2nc(Br)cs2)CC1.

What is the InChIKey of 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one?

The InChIKey is VMCARZVCNBKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.C18H25BO3.C10H16BrN3OS/c1-22(2)8-5-20(27)17-13-15(3-4-18(17)22)19-14-28-21(24-19)25-10-6-16(7-11-25)23-9-12-26;1-16(2)10-9-15(20)13-11-12(7-8-14(13)16)19-21-17(3,4)18(5,6)22-19;11-9-7-16-10(13-9)14-4-1-8(2-5-14)12-3-6-15/h3-4,13-14,16,23,26H,5-12H2,1-2H3;7-8,11H,9-10H2,1-6H3;7-8,12,15H,1-6H2.

What are the key properties of 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one?

2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one has a molecular weight of 1006.00 g/mol, XLogP of 8.31, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl]amino]ethanol;4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydronaphthalen-1-one;7-[2-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-yl]-4,4-dimethyl-2,3-dihydronaphthalen-1-one is sourced from PubChem (CID 161336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).