2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

C25H34BN5O4S — CID 163584846

About 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 163584846) has the molecular formula C25H34BN5O4S and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 163584846
• Molecular Formula: C25H34BN5O4S
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: C[C@@H]1CN(Cc2nc(C(=O)Nc3cc(B4OC(C)(C)CC(C)(C)O4)cc4[nH]ncc34)cs2)C[C@H](C)O1
• InChI: InChI=1S/C25H34BN5O4S/c1-15-10-31(11-16(2)33-15)12-22-28-21(13-36-22)23(32)29-19-7-17(8-20-18(19)9-27-30-20)26-34-24(3,4)14-25(5,6)35-26/h7-9,13,15-16H,10-12,14H2,1-6H3,(H,27,30)(H,29,32)/t15-,16+
• InChIKey: GKPQLOQAKJMMRM-IYBDPMFKSA-N
• XLogP: 3.57
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide (CID 163584846) is 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide is C[C@@H]1CN(Cc2nc(C(=O)Nc3cc(B4OC(C)(C)CC(C)(C)O4)cc4[nH]ncc34)cs2)C[C@H](C)O1.

What is the InChIKey of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is GKPQLOQAKJMMRM-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H34BN5O4S/c1-15-10-31(11-16(2)33-15)12-22-28-21(13-36-22)23(32)29-19-7-17(8-20-18(19)9-27-30-20)26-34-24(3,4)14-25(5,6)35-26/h7-9,13,15-16H,10-12,14H2,1-6H3,(H,27,30)(H,29,32)/t15-,16+.

What are the key properties of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide?

2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 511.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163584846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).