1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane

C50H68BBrN4O4S2 — CID 159062829

IUPAC1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.O=C1CCN(c2nc(Br)cs2)CC1
InChIInChI=1S/C22H28N2OS.C20H31BO2.C8H9BrN2OS/c1-21(2)9-10-22(3,4)18-13-15(5-6-17(18)21)19-14-26-20(23-19)24-11-7-16(25)8-12-24;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;9-7-5-13-8(10-7)11-3-1-6(12)2-4-11/h5-6,13-14H,7-12H2,1-4H3;9-10,13H,11-12H2,1-8H3;5H,1-4H2
InChIKeyJYRMOHWRDSQBSB-UHFFFAOYSA-N
MW943.97 g/mol
LogP11.74
Rot. Bonds4

About 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane

1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (PubChem CID 159062829) has the molecular formula C50H68BBrN4O4S2 and a molecular weight of 943.97 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
PubChem CID159062829
Molecular FormulaC50H68BBrN4O4S2
Molecular Weight943.97 g/mol
Exact Mass942.40
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.O=C1CCN(c2nc(Br)cs2)CC1
InChIInChI=1S/C22H28N2OS.C20H31BO2.C8H9BrN2OS/c1-21(2)9-10-22(3,4)18-13-15(5-6-17(18)21)19-14-26-20(23-19)24-11-7-16(25)8-12-24;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;9-7-5-13-8(10-7)11-3-1-6(12)2-4-11/h5-6,13-14H,7-12H2,1-4H3;9-10,13H,11-12H2,1-8H3;5H,1-4H2
InChIKeyJYRMOHWRDSQBSB-UHFFFAOYSA-N
XLogP11.74
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.97
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

(2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol
CID 158015010
(2R)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(2R)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol
CID 158015011
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (CID 159062829) is 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane is CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.O=C1CCN(c2nc(Br)cs2)CC1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JYRMOHWRDSQBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS.C20H31BO2.C8H9BrN2OS/c1-21(2)9-10-22(3,4)18-13-15(5-6-17(18)21)19-14-26-20(23-19)24-11-7-16(25)8-12-24;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;9-7-5-13-8(10-7)11-3-1-6(12)2-4-11/h5-6,13-14H,7-12H2,1-4H3;9-10,13H,11-12H2,1-8H3;5H,1-4H2.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?
1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane has a molecular weight of 943.97 g/mol, XLogP of 11.74, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-one;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159062829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).