3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide

C17H22N2O3S — CID 97031101

IUPAC3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide
SMILESC[C@@H](c1ncc(C(C)(C)C)o1)[S@](=O)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C17H22N2O3S/c1-11(16-19-9-14(22-16)17(2,3)4)23(21)10-12-6-5-7-13(8-12)15(18)20/h5-9,11H,10H2,1-4H3,(H2,18,20)/t11-,23+/m0/s1
InChIKeyOHRMNNREHUCHRH-BSNNYGBQSA-N
MW334.44 g/mol
LogP3.08
Rot. Bonds5

About 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide

3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide (PubChem CID 97031101) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide
PubChem CID97031101
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide
SMILESC[C@@H](c1ncc(C(C)(C)C)o1)[S@](=O)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C17H22N2O3S/c1-11(16-19-9-14(22-16)17(2,3)4)23(21)10-12-6-5-7-13(8-12)15(18)20/h5-9,11H,10H2,1-4H3,(H2,18,20)/t11-,23+/m0/s1
InChIKeyOHRMNNREHUCHRH-BSNNYGBQSA-N
XLogP3.08
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfinylmethyl]benzamide
CID 71878718
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111595290
3-(2-methylpropyl)benzamide
CID 23130390
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
[3-(3-carbamoylphenyl)-2-methylpropyl] 2-methylpropanoate
CID 137432073
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040
3-(azetidin-3-ylmethylsulfinylmethyl)benzamide
CID 81197896
5-tert-butyl-2-propan-2-yl-1,3-oxazole
CID 23571128
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
CID 107775553
3-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]benzamide
CID 61220189

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide?
The IUPAC name of 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide (CID 97031101) is 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide.
What is the SMILES notation for 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide?
The canonical SMILES for 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide is C[C@@H](c1ncc(C(C)(C)C)o1)[S@](=O)Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide?
The InChIKey is OHRMNNREHUCHRH-BSNNYGBQSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(16-19-9-14(22-16)17(2,3)4)23(21)10-12-6-5-7-13(8-12)15(18)20/h5-9,11H,10H2,1-4H3,(H2,18,20)/t11-,23+/m0/s1.
What are the key properties of 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide?
3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide has a molecular weight of 334.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(R)-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]benzamide is sourced from PubChem (CID 97031101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).