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

C20H28N4O3S — CID 122497679

IUPACN-[(2S)-1-[3-[(2-pyrrolidin-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(N4CCCC4)sc3n2)C1
InChIInChI=1S/C20H28N4O3S/c1-13(21-14(2)25)11-26-16-9-15(10-16)12-27-18-6-5-17-19(23-18)28-20(22-17)24-7-3-4-8-24/h5-6,13,15-16H,3-4,7-12H2,1-2H3,(H,21,25)/t13-,15?,16?/m0/s1
InChIKeyOLEUZISZASIFHD-JEYLPNPQSA-N
MW404.54 g/mol
LogP2.99
Rot. Bonds8

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

N-[(2S)-1-[3-[(2-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497679) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(2-pyrrolidin-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-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497679
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[(2S)-1-[3-[(2-pyrrolidin-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(N4CCCC4)sc3n2)C1
InChIInChI=1S/C20H28N4O3S/c1-13(21-14(2)25)11-26-16-9-15(10-16)12-27-18-6-5-17-19(23-18)28-20(22-17)24-7-3-4-8-24/h5-6,13,15-16H,3-4,7-12H2,1-2H3,(H,21,25)/t13-,15?,16?/m0/s1
InChIKeyOLEUZISZASIFHD-JEYLPNPQSA-N
XLogP2.99
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.99
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-pyrrolidin-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-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497679) is N-[(2S)-1-[3-[(2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N4CCCC4)sc3n2)C1.
What is the InChIKey of N-[(2S)-1-[3-[(2-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is OLEUZISZASIFHD-JEYLPNPQSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13(21-14(2)25)11-26-16-9-15(10-16)12-27-18-6-5-17-19(23-18)28-20(22-17)24-7-3-4-8-24/h5-6,13,15-16H,3-4,7-12H2,1-2H3,(H,21,25)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(2-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(2-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 404.54 g/mol, XLogP of 2.99, 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-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).