N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C18H23F2N3O4S — CID 122497177

IUPACN-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OCC(F)F)sc3n2)C1
InChIInChI=1S/C18H23F2N3O4S/c1-10(21-11(2)24)7-25-13-5-12(6-13)8-26-16-4-3-14-17(23-16)28-18(22-14)27-9-15(19)20/h3-4,10,12-13,15H,5-9H2,1-2H3,(H,21,24)/t10-,12?,13?/m0/s1
InChIKeyHPAYKWXBPOCXHW-PKSQDBQZSA-N
MW415.46 g/mol
LogP3.03
Rot. Bonds10

About N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497177) has the molecular formula C18H23F2N3O4S and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497177
Molecular FormulaC18H23F2N3O4S
Molecular Weight415.46 g/mol
Exact Mass415.14
IUPAC NameN-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OCC(F)F)sc3n2)C1
InChIInChI=1S/C18H23F2N3O4S/c1-10(21-11(2)24)7-25-13-5-12(6-13)8-26-16-4-3-14-17(23-16)28-18(22-14)27-9-15(19)20/h3-4,10,12-13,15H,5-9H2,1-2H3,(H,21,24)/t10-,12?,13?/m0/s1
InChIKeyHPAYKWXBPOCXHW-PKSQDBQZSA-N
XLogP3.03
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497177) is N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OCC(F)F)sc3n2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is HPAYKWXBPOCXHW-PKSQDBQZSA-N. The full InChI is InChI=1S/C18H23F2N3O4S/c1-10(21-11(2)24)7-25-13-5-12(6-13)8-26-16-4-3-14-17(23-16)28-18(22-14)27-9-15(19)20/h3-4,10,12-13,15H,5-9H2,1-2H3,(H,21,24)/t10-,12?,13?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 415.46 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[2-(2,2-difluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).