trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C18H18BrN3O2S — CID 25120618

IUPACtrans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3cncc(Br)c3)cc2s1
InChIInChI=1S/C18H18BrN3O2S/c19-11-7-13(10-20-9-11)24-12-5-6-15-17(8-12)25-18(22-15)21-14-3-1-2-4-16(14)23/h5-10,14,16,23H,1-4H2,(H,21,22)/t14-,16-/m1/s1
InChIKeyWDCDYFQHYQVBOL-GDBMZVCRSA-N
MW420.33 g/mol
LogP4.96
Rot. Bonds4

About trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 25120618) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID25120618
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Nametrans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3cncc(Br)c3)cc2s1
InChIInChI=1S/C18H18BrN3O2S/c19-11-7-13(10-20-9-11)24-12-5-6-15-17(8-12)25-18(22-15)21-14-3-1-2-4-16(14)23/h5-10,14,16,23H,1-4H2,(H,21,22)/t14-,16-/m1/s1
InChIKeyWDCDYFQHYQVBOL-GDBMZVCRSA-N
XLogP4.96
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

trans-(1R,2R)-2-[(6-pyridin-3-yloxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 59333446
trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 59333432
trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89325717
trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 141187551
N-cyclohexyl-6-[[5-(5-methoxy-3-pyridinyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225564
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612
N-cyclohexyl-6-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225496
(1R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169566
N-cyclohexyl-6-[[5-(1,3-thiazol-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225501
cis-(1S,2R)-2-[[6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549722
methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 160546105
6-methoxy-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 71628391

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 25120618) is trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3cncc(Br)c3)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is WDCDYFQHYQVBOL-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-11-7-13(10-20-9-11)24-12-5-6-15-17(8-12)25-18(22-15)21-14-3-1-2-4-16(14)23/h5-10,14,16,23H,1-4H2,(H,21,22)/t14-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 420.33 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 25120618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).