N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

C21H28FN3O5S — CID 122552183

IUPACN-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc3nc(O[C@H]4CCOC4)sc3c2F)CC1
InChIInChI=1S/C21H28FN3O5S/c1-12(24-13(2)26)10-28-14-3-5-15(6-4-14)29-20-18(22)19-17(9-23-20)25-21(31-19)30-16-7-8-27-11-16/h9,12,14-16H,3-8,10-11H2,1-2H3,(H,24,26)/t12-,14?,15?,16-/m0/s1
InChIKeyICKTWWFAIRVESR-MFNGEMCRSA-N
MW453.54 g/mol
LogP3.23
Rot. Bonds8

About N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122552183) has the molecular formula C21H28FN3O5S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122552183
Molecular FormulaC21H28FN3O5S
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC NameN-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc3nc(O[C@H]4CCOC4)sc3c2F)CC1
InChIInChI=1S/C21H28FN3O5S/c1-12(24-13(2)26)10-28-14-3-5-15(6-4-14)29-20-18(22)19-17(9-23-20)25-21(31-19)30-16-7-8-27-11-16/h9,12,14-16H,3-8,10-11H2,1-2H3,(H,24,26)/t12-,14?,15?,16-/m0/s1
InChIKeyICKTWWFAIRVESR-MFNGEMCRSA-N
XLogP3.23
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122552183) is N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ncc3nc(O[C@H]4CCOC4)sc3c2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is ICKTWWFAIRVESR-MFNGEMCRSA-N. The full InChI is InChI=1S/C21H28FN3O5S/c1-12(24-13(2)26)10-28-14-3-5-15(6-4-14)29-20-18(22)19-17(9-23-20)25-21(31-19)30-16-7-8-27-11-16/h9,12,14-16H,3-8,10-11H2,1-2H3,(H,24,26)/t12-,14?,15?,16-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[[7-fluoro-2-[(3S)-oxolan-3-yl]oxy-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122552183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).