(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

C22H28FNO4S — CID 148754618

IUPAC(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2ccc3nc(OC4CCC4)sc3c2F)C1
InChIInChI=1S/C22H28FNO4S/c1-13(8-14(2)25)11-26-17-9-15(10-17)12-27-19-7-6-18-21(20(19)23)29-22(24-18)28-16-4-3-5-16/h6-7,13,15-17H,3-5,8-12H2,1-2H3/t13-,15?,17?/m1/s1
InChIKeyOFJFXOIJSFKYGO-BZOOQXSSSA-N
MW421.53 g/mol
LogP5.16
Rot. Bonds10

About (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (PubChem CID 148754618) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
PubChem CID148754618
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2ccc3nc(OC4CCC4)sc3c2F)C1
InChIInChI=1S/C22H28FNO4S/c1-13(8-14(2)25)11-26-17-9-15(10-17)12-27-19-7-6-18-21(20(19)23)29-22(24-18)28-16-4-3-5-16/h6-7,13,15-17H,3-5,8-12H2,1-2H3/t13-,15?,17?/m1/s1
InChIKeyOFJFXOIJSFKYGO-BZOOQXSSSA-N
XLogP5.16
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (CID 148754618) is (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CC(COc2ccc3nc(OC4CCC4)sc3c2F)C1.
What is the InChIKey of (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The InChIKey is OFJFXOIJSFKYGO-BZOOQXSSSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-13(8-14(2)25)11-26-17-9-15(10-17)12-27-19-7-6-18-21(20(19)23)29-22(24-18)28-16-4-3-5-16/h6-7,13,15-17H,3-5,8-12H2,1-2H3/t13-,15?,17?/m1/s1.
What are the key properties of (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one has a molecular weight of 421.53 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is sourced from PubChem (CID 148754618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).