(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one

C19H24BrNO3S — CID 158902004

IUPAC(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CCC(Oc2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C19H24BrNO3S/c1-12(9-13(2)22)11-23-15-4-6-16(7-5-15)24-19-21-17-8-3-14(20)10-18(17)25-19/h3,8,10,12,15-16H,4-7,9,11H2,1-2H3/t12-,15?,16?/m1/s1
InChIKeyJFOIFAPEXZNUFW-UWTIGNOOSA-N
MW426.38 g/mol
LogP5.38
Rot. Bonds7

About (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one

(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one (PubChem CID 158902004) has the molecular formula C19H24BrNO3S and a molecular weight of 426.38 g/mol. Its IUPAC name is (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one
PubChem CID158902004
Molecular FormulaC19H24BrNO3S
Molecular Weight426.38 g/mol
Exact Mass425.07
IUPAC Name(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CCC(Oc2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C19H24BrNO3S/c1-12(9-13(2)22)11-23-15-4-6-16(7-5-15)24-19-21-17-8-3-14(20)10-18(17)25-19/h3,8,10,12,15-16H,4-7,9,11H2,1-2H3/t12-,15?,16?/m1/s1
InChIKeyJFOIFAPEXZNUFW-UWTIGNOOSA-N
XLogP5.38
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one with MolForge

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Related Compounds

N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122498091
N-[(2S)-1-[4-[(2-ethoxy-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497729
(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
CID 148754618
6-bromo-2-(oxetan-3-yloxy)-1,3-benzothiazole
CID 139030926
N-[(2S)-1-[4-[(2-cyclopropyloxy-[1,3]thiazolo[4,5-c]pyridin-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497724
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
CID 158345332
ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 15582785
N-[(2S)-1-[4-[[2-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497682
ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57232217
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
CID 138676550
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one (CID 158902004) is (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CCC(Oc2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one?
The InChIKey is JFOIFAPEXZNUFW-UWTIGNOOSA-N. The full InChI is InChI=1S/C19H24BrNO3S/c1-12(9-13(2)22)11-23-15-4-6-16(7-5-15)24-19-21-17-8-3-14(20)10-18(17)25-19/h3,8,10,12,15-16H,4-7,9,11H2,1-2H3/t12-,15?,16?/m1/s1.
What are the key properties of (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one?
(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one has a molecular weight of 426.38 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one is sourced from PubChem (CID 158902004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).