4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide

C16H22N2O4S — CID 91797995

IUPAC4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide
SMILESCSCCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-23-9-7-15(19)18-13-6-8-21-10-14(13)22-12-4-2-11(3-5-12)16(17)20/h2-5,13-14H,6-10H2,1H3,(H2,17,20)(H,18,19)/t13-,14-/m1/s1
InChIKeyCFMRQHIOCHQXHJ-ZIAGYGMSSA-N
MW338.43 g/mol
LogP1.19
Rot. Bonds7

About 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide

4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide (PubChem CID 91797995) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide.

Molecular Properties

Compound Name4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide
PubChem CID91797995
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide
SMILESCSCCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-23-9-7-15(19)18-13-6-8-21-10-14(13)22-12-4-2-11(3-5-12)16(17)20/h2-5,13-14H,6-10H2,1H3,(H2,17,20)(H,18,19)/t13-,14-/m1/s1
InChIKeyCFMRQHIOCHQXHJ-ZIAGYGMSSA-N
XLogP1.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
CID 91780513
4-[(3S,4R)-4-[(2-acetamidoacetyl)amino]oxan-3-yl]oxybenzamide
CID 91780929
4-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]oxan-3-yl]oxybenzamide
CID 91771131
4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide
CID 91781430
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]morpholine-4-carboxamide
CID 91785022
4-[(3S,4R)-4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]oxan-3-yl]oxybenzamide
CID 91787674
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methylpyrimidine-5-carboxamide
CID 91770875
4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
CID 91779540
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide
CID 91786321
4-[3-[[2-(dimethylamino)acetyl]amino]oxan-4-yl]oxybenzamide
CID 156608507
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]pyridazine-4-carboxamide
CID 91788390
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 91789429

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide?
The IUPAC name of 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide (CID 91797995) is 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide.
What is the SMILES notation for 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide?
The canonical SMILES for 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide is CSCCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide?
The InChIKey is CFMRQHIOCHQXHJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-23-9-7-15(19)18-13-6-8-21-10-14(13)22-12-4-2-11(3-5-12)16(17)20/h2-5,13-14H,6-10H2,1H3,(H2,17,20)(H,18,19)/t13-,14-/m1/s1.
What are the key properties of 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide?
4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide has a molecular weight of 338.43 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide is sourced from PubChem (CID 91797995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).