2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

C21H31BN2O2S — CID 169112782

IUPAC2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCN1CCC(C)(Cc2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1
InChIInChI=1S/C21H31BN2O2S/c1-19(2)20(3,4)26-22(25-19)15-7-8-17-16(13-15)23-18(27-17)14-21(5)9-11-24(6)12-10-21/h7-8,13H,9-12,14H2,1-6H3
InChIKeyWQGSNJJIHAVWJV-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.87
Rot. Bonds3

About 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (PubChem CID 169112782) has the molecular formula C21H31BN2O2S and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
PubChem CID169112782
Molecular FormulaC21H31BN2O2S
Molecular Weight386.37 g/mol
Exact Mass386.22
IUPAC Name2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCN1CCC(C)(Cc2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1
InChIInChI=1S/C21H31BN2O2S/c1-19(2)20(3,4)26-22(25-19)15-7-8-17-16(13-15)23-18(27-17)14-21(5)9-11-24(6)12-10-21/h7-8,13H,9-12,14H2,1-6H3
InChIKeyWQGSNJJIHAVWJV-UHFFFAOYSA-N
XLogP3.87
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
CID 164752163
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol
CID 174054639
N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
CID 169112910
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867452
[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
CID 175802604
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
CID 166609060
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
2-(5-chloro-1,3-benzothiazol-2-yl)-4-methylmorpholine;4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]morpholine
CID 174054589
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 169112889
tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
CID 165034239
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]oxetan-3-yl]methanamine
CID 164751725

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (CID 169112782) is 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is CN1CCC(C)(Cc2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.
What is the InChIKey of 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The InChIKey is WQGSNJJIHAVWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN2O2S/c1-19(2)20(3,4)26-22(25-19)15-7-8-17-16(13-15)23-18(27-17)14-21(5)9-11-24(6)12-10-21/h7-8,13H,9-12,14H2,1-6H3.
What are the key properties of 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole has a molecular weight of 386.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 169112782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).