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

C20H27FN4O3S — CID 122497595

IUPACN-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-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[C@H](F)C4)sc3n2)C1
InChIInChI=1S/C20H27FN4O3S/c1-12(22-13(2)26)10-27-16-7-14(8-16)11-28-18-4-3-17-19(24-18)29-20(23-17)25-6-5-15(21)9-25/h3-4,12,14-16H,5-11H2,1-2H3,(H,22,26)/t12-,14?,15-,16?/m0/s1
InChIKeyVSUKJQCTENTKPY-IYOFFGIQSA-N
MW422.53 g/mol
LogP2.94
Rot. Bonds8

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

N-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497595) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-1-yl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497595
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC NameN-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-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[C@H](F)C4)sc3n2)C1
InChIInChI=1S/C20H27FN4O3S/c1-12(22-13(2)26)10-27-16-7-14(8-16)11-28-18-4-3-17-19(24-18)29-20(23-17)25-6-5-15(21)9-25/h3-4,12,14-16H,5-11H2,1-2H3,(H,22,26)/t12-,14?,15-,16?/m0/s1
InChIKeyVSUKJQCTENTKPY-IYOFFGIQSA-N
XLogP2.94
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.94
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-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-1-yl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497595) is N-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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[C@H](F)C4)sc3n2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is VSUKJQCTENTKPY-IYOFFGIQSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-12(22-13(2)26)10-27-16-7-14(8-16)11-28-18-4-3-17-19(24-18)29-20(23-17)25-6-5-15(21)9-25/h3-4,12,14-16H,5-11H2,1-2H3,(H,22,26)/t12-,14?,15-,16?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.94, 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-[(3S)-3-fluoropyrrolidin-1-yl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).