N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C19H23F3N2O3S — CID 122497981

IUPACN-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(C(C)(F)F)sc3c2F)C1
InChIInChI=1S/C19H23F3N2O3S/c1-10(23-11(2)25)8-26-13-6-12(7-13)9-27-15-5-4-14-17(16(15)20)28-18(24-14)19(3,21)22/h4-5,10,12-13H,6-9H2,1-3H3,(H,23,25)/t10-,12?,13?/m0/s1
InChIKeyLIAUAWPACATQTM-PKSQDBQZSA-N
MW416.47 g/mol
LogP4.25
Rot. Bonds8

About N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497981) has the molecular formula C19H23F3N2O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497981
Molecular FormulaC19H23F3N2O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC NameN-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(C(C)(F)F)sc3c2F)C1
InChIInChI=1S/C19H23F3N2O3S/c1-10(23-11(2)25)8-26-13-6-12(7-13)9-27-15-5-4-14-17(16(15)20)28-18(24-14)19(3,21)22/h4-5,10,12-13H,6-9H2,1-3H3,(H,23,25)/t10-,12?,13?/m0/s1
InChIKeyLIAUAWPACATQTM-PKSQDBQZSA-N
XLogP4.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
CID 154946839
N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
CID 122497360
1-[3-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-N-methylpropan-2-amine
CID 144830524
N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide
CID 122497436
(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
CID 148754618
N-[(2S)-1-[3-[[2-[(2S)-2-fluoropropoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122498086
N-[(2S)-1-[3-[[2-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497754
N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497728
N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497664
N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497421
N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol
CID 144830472
N-[(2S)-1-[3-(isoquinolin-1-yloxymethyl)cyclobutyl]oxypropan-2-yl]acetamide
CID 122497710

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497981) is N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(C(C)(F)F)sc3c2F)C1.
What is the InChIKey of N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is LIAUAWPACATQTM-PKSQDBQZSA-N. The full InChI is InChI=1S/C19H23F3N2O3S/c1-10(23-11(2)25)8-26-13-6-12(7-13)9-27-15-5-4-14-17(16(15)20)28-18(24-14)19(3,21)22/h4-5,10,12-13H,6-9H2,1-3H3,(H,23,25)/t10-,12?,13?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 416.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).