(4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

C19H23ClF2N2O4S — CID 162123891

IUPAC(4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2nc3sc(OCC(F)F)nc3cc2Cl)C1
InChIInChI=1S/C19H23ClF2N2O4S/c1-10(3-11(2)25)7-26-13-4-12(5-13)8-27-17-14(20)6-15-18(24-17)29-19(23-15)28-9-16(21)22/h6,10,12-13,16H,3-5,7-9H2,1-2H3/t10-,12?,13?/m1/s1
InChIKeyZHTSYSUXPDDLRX-QFWMXSHPSA-N
MW448.92 g/mol
LogP4.78
Rot. Bonds11

About (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

(4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (PubChem CID 162123891) has the molecular formula C19H23ClF2N2O4S and a molecular weight of 448.92 g/mol. Its IUPAC name is (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
PubChem CID162123891
Molecular FormulaC19H23ClF2N2O4S
Molecular Weight448.92 g/mol
Exact Mass448.10
IUPAC Name(4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2nc3sc(OCC(F)F)nc3cc2Cl)C1
InChIInChI=1S/C19H23ClF2N2O4S/c1-10(3-11(2)25)7-26-13-4-12(5-13)8-27-17-14(20)6-15-18(24-17)29-19(23-15)28-9-16(21)22/h6,10,12-13,16H,3-5,7-9H2,1-2H3/t10-,12?,13?/m1/s1
InChIKeyZHTSYSUXPDDLRX-QFWMXSHPSA-N
XLogP4.78
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one with MolForge

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Related Compounds

(4R)-5-[3-[(7-chloro-2-ethoxy-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
CID 159443351
(4R)-4-methyl-5-[3-[(2-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypentan-2-one
CID 158169339
(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one
CID 158902004
(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
CID 158345332
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
(4R)-5-[4-[[7-fluoro-2-(1-hydroxycyclopentyl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxy-4-methylpentan-2-one
CID 147607340
1-[3-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-N-methylpropan-2-amine
CID 144830524
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-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497719
(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one
CID 159763849
N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497089
N-[(2S)-1-[3-(isoquinolin-1-yloxymethyl)cyclobutyl]oxypropan-2-yl]acetamide
CID 122497710

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (CID 162123891) is (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CC(COc2nc3sc(OCC(F)F)nc3cc2Cl)C1.
What is the InChIKey of (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The InChIKey is ZHTSYSUXPDDLRX-QFWMXSHPSA-N. The full InChI is InChI=1S/C19H23ClF2N2O4S/c1-10(3-11(2)25)7-26-13-4-12(5-13)8-27-17-14(20)6-15-18(24-17)29-19(23-15)28-9-16(21)22/h6,10,12-13,16H,3-5,7-9H2,1-2H3/t10-,12?,13?/m1/s1.
What are the key properties of (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
(4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one has a molecular weight of 448.92 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[3-[[6-chloro-2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is sourced from PubChem (CID 162123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).