N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide

C22H28N2O5 — CID 75536328

IUPACN-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)C1CCC1
InChIInChI=1S/C22H28N2O5/c25-20-10-9-18(28-21(20)13-23-22(26)15-5-4-6-15)11-16-12-19(29-24-16)14-27-17-7-2-1-3-8-17/h1-3,7-8,12,15,18,20-21,25H,4-6,9-11,13-14H2,(H,23,26)/t18-,20-,21+/m0/s1
InChIKeyZEEBOBPVWJWREK-SESVDKBCSA-N
MW400.48 g/mol
LogP2.62
Rot. Bonds8

About N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide

N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 75536328) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide
PubChem CID75536328
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC NameN-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)C1CCC1
InChIInChI=1S/C22H28N2O5/c25-20-10-9-18(28-21(20)13-23-22(26)15-5-4-6-15)11-16-12-19(29-24-16)14-27-17-7-2-1-3-8-17/h1-3,7-8,12,15,18,20-21,25H,4-6,9-11,13-14H2,(H,23,26)/t18-,20-,21+/m0/s1
InChIKeyZEEBOBPVWJWREK-SESVDKBCSA-N
XLogP2.62
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 162789947
N-[[(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]cyclobutanecarboxamide
CID 75366920
2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 162789842
N-[[3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-2-phenoxyacetamide
CID 162790170
N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]cyclopentanecarboxamide
CID 162877392
(2R,3S,6S)-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(propan-2-ylamino)methyl]oxan-3-ol
CID 86769373
1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 162789688
1-[[3-hydroxy-6-[[5-(piperidin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-propan-2-ylurea
CID 162798696
(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-3-ol
CID 75536316
2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]benzamide
CID 75366962
6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(piperidin-4-ylamino)methyl]oxan-3-ol
CID 163057718
1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 75536449

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide (CID 75536328) is N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide is O=C(NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)C1CCC1.
What is the InChIKey of N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is ZEEBOBPVWJWREK-SESVDKBCSA-N. The full InChI is InChI=1S/C22H28N2O5/c25-20-10-9-18(28-21(20)13-23-22(26)15-5-4-6-15)11-16-12-19(29-24-16)14-27-17-7-2-1-3-8-17/h1-3,7-8,12,15,18,20-21,25H,4-6,9-11,13-14H2,(H,23,26)/t18-,20-,21+/m0/s1.
What are the key properties of N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide?
N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 400.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 75536328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).