4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine

C19H27BN2O3S — CID 164752163

IUPAC4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
SMILESCC1(C)OB(c2ccc3sc(CCN4CCOCC4)nc3c2)OC1(C)C
InChIInChI=1S/C19H27BN2O3S/c1-18(2)19(3,4)25-20(24-18)14-5-6-16-15(13-14)21-17(26-16)7-8-22-9-11-23-12-10-22/h5-6,13H,7-12H2,1-4H3
InChIKeyZXSRFYNPIGHNQF-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.47
Rot. Bonds4

About 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine

4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine (PubChem CID 164752163) has the molecular formula C19H27BN2O3S and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
PubChem CID164752163
Molecular FormulaC19H27BN2O3S
Molecular Weight374.32 g/mol
Exact Mass374.18
IUPAC Name4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
SMILESCC1(C)OB(c2ccc3sc(CCN4CCOCC4)nc3c2)OC1(C)C
InChIInChI=1S/C19H27BN2O3S/c1-18(2)19(3,4)25-20(24-18)14-5-6-16-15(13-14)21-17(26-16)7-8-22-9-11-23-12-10-22/h5-6,13H,7-12H2,1-4H3
InChIKeyZXSRFYNPIGHNQF-UHFFFAOYSA-N
XLogP2.47
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 169112782
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
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,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
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 164753506
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
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine (CID 164752163) is 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine is CC1(C)OB(c2ccc3sc(CCN4CCOCC4)nc3c2)OC1(C)C.
What is the InChIKey of 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine?
The InChIKey is ZXSRFYNPIGHNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O3S/c1-18(2)19(3,4)25-20(24-18)14-5-6-16-15(13-14)21-17(26-16)7-8-22-9-11-23-12-10-22/h5-6,13H,7-12H2,1-4H3.
What are the key properties of 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine?
4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine has a molecular weight of 374.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine is sourced from PubChem (CID 164752163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).