2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

C27H32BFN2O2S — CID 153383382

IUPAC2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESC[C@@H]1C=C(c2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3s2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C27H32BFN2O2S/c1-17-12-20(13-18(2)31(17)16-19-10-8-7-9-11-19)25-30-24-22(29)14-21(15-23(24)34-25)28-32-26(3,4)27(5,6)33-28/h7-12,14-15,17-18H,13,16H2,1-6H3/t17-,18+/m1/s1
InChIKeyFINPZFCERVTJRF-MSOLQXFVSA-N
MW478.44 g/mol
LogP5.80
Rot. Bonds4

About 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (PubChem CID 153383382) has the molecular formula C27H32BFN2O2S and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
PubChem CID153383382
Molecular FormulaC27H32BFN2O2S
Molecular Weight478.44 g/mol
Exact Mass478.23
IUPAC Name2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESC[C@@H]1C=C(c2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3s2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C27H32BFN2O2S/c1-17-12-20(13-18(2)31(17)16-19-10-8-7-9-11-19)25-30-24-22(29)14-21(15-23(24)34-25)28-32-26(3,4)27(5,6)33-28/h7-12,14-15,17-18H,13,16H2,1-6H3/t17-,18+/m1/s1
InChIKeyFINPZFCERVTJRF-MSOLQXFVSA-N
XLogP5.80
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (CID 153383382) is 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is C[C@@H]1C=C(c2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3s2)C[C@H](C)N1Cc1ccccc1.
What is the InChIKey of 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The InChIKey is FINPZFCERVTJRF-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H32BFN2O2S/c1-17-12-20(13-18(2)31(17)16-19-10-8-7-9-11-19)25-30-24-22(29)14-21(15-23(24)34-25)28-32-26(3,4)27(5,6)33-28/h7-12,14-15,17-18H,13,16H2,1-6H3/t17-,18+/m1/s1.
What are the key properties of 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole has a molecular weight of 478.44 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-1-benzyl-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 153383382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).