N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

C21H28F2N4O3S — CID 122497543

IUPACN-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2cc(C)c3nc(N4CC(F)(F)C4)sc3n2)CC1
InChIInChI=1S/C21H28F2N4O3S/c1-12-8-17(25-19-18(12)26-20(31-19)27-10-21(22,23)11-27)30-16-6-4-15(5-7-16)29-9-13(2)24-14(3)28/h8,13,15-16H,4-7,9-11H2,1-3H3,(H,24,28)/t13-,15?,16?/m0/s1
InChIKeyDZQPTGSWCDWHJZ-JEYLPNPQSA-N
MW454.54 g/mol
LogP3.69
Rot. Bonds7

About N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497543) has the molecular formula C21H28F2N4O3S and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497543
Molecular FormulaC21H28F2N4O3S
Molecular Weight454.54 g/mol
Exact Mass454.19
IUPAC NameN-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2cc(C)c3nc(N4CC(F)(F)C4)sc3n2)CC1
InChIInChI=1S/C21H28F2N4O3S/c1-12-8-17(25-19-18(12)26-20(31-19)27-10-21(22,23)11-27)30-16-6-4-15(5-7-16)29-9-13(2)24-14(3)28/h8,13,15-16H,4-7,9-11H2,1-3H3,(H,24,28)/t13-,15?,16?/m0/s1
InChIKeyDZQPTGSWCDWHJZ-JEYLPNPQSA-N
XLogP3.69
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

1-Ethyl-3-[6-(1-methyl-2-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713515
1-Ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713518
1-[6-(1,2-Dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
CID 72713516
1-Ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713517
1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713519
1-[6-[1-[2-(Dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
CID 72713521
1-Ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713522
N-[(1S)-1-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643410
US10150728, Example I-163
CID 122497091
US10150728, Example I-169
CID 122497177
US10150728, Example I-181
CID 122497184
US10150728, Example I-187
CID 122497185

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497543) is N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2cc(C)c3nc(N4CC(F)(F)C4)sc3n2)CC1.
What is the InChIKey of N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is DZQPTGSWCDWHJZ-JEYLPNPQSA-N. The full InChI is InChI=1S/C21H28F2N4O3S/c1-12-8-17(25-19-18(12)26-20(31-19)27-10-21(22,23)11-27)30-16-6-4-15(5-7-16)29-9-13(2)24-14(3)28/h8,13,15-16H,4-7,9-11H2,1-3H3,(H,24,28)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 454.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[[2-(3,3-difluoroazetidin-1-yl)-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).