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

C20H24F4N4O3S — CID 122497617

IUPACN-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(N4CC(F)(F)C(F)(F)C4)sc3n2)C1
InChIInChI=1S/C20H24F4N4O3S/c1-11(25-12(2)29)7-30-14-5-13(6-14)8-31-16-4-3-15-17(27-16)32-18(26-15)28-9-19(21,22)20(23,24)10-28/h3-4,11,13-14H,5-10H2,1-2H3,(H,25,29)/t11-,13?,14?/m0/s1
InChIKeyXEYHZCQBZFAKGM-XGNXJENSSA-N
MW476.50 g/mol
LogP3.48
Rot. Bonds8

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

N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497617) has the molecular formula C20H24F4N4O3S and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497617
Molecular FormulaC20H24F4N4O3S
Molecular Weight476.50 g/mol
Exact Mass476.15
IUPAC NameN-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(N4CC(F)(F)C(F)(F)C4)sc3n2)C1
InChIInChI=1S/C20H24F4N4O3S/c1-11(25-12(2)29)7-30-14-5-13(6-14)8-31-16-4-3-15-17(27-16)32-18(26-15)28-9-19(21,22)20(23,24)10-28/h3-4,11,13-14H,5-10H2,1-2H3,(H,25,29)/t11-,13?,14?/m0/s1
InChIKeyXEYHZCQBZFAKGM-XGNXJENSSA-N
XLogP3.48
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497617) is N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(N4CC(F)(F)C(F)(F)C4)sc3n2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is XEYHZCQBZFAKGM-XGNXJENSSA-N. The full InChI is InChI=1S/C20H24F4N4O3S/c1-11(25-12(2)29)7-30-14-5-13(6-14)8-31-16-4-3-15-17(27-16)32-18(26-15)28-9-19(21,22)20(23,24)10-28/h3-4,11,13-14H,5-10H2,1-2H3,(H,25,29)/t11-,13?,14?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 476.50 g/mol, XLogP of 3.48, 8 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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).