(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one

C20H23NO2S — CID 8893915

IUPAC(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nc2ccccc2o1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23NO2S/c1-12(24-19-21-16-4-2-3-5-17(16)23-19)18(22)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,20?/m0/s1
InChIKeyKNFCANKUBFOIIP-PGBBXINNSA-N
MW341.48 g/mol
LogP5.09
Rot. Bonds4

About (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one

(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one (PubChem CID 8893915) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
PubChem CID8893915
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nc2ccccc2o1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23NO2S/c1-12(24-19-21-16-4-2-3-5-17(16)23-19)18(22)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,20?/m0/s1
InChIKeyKNFCANKUBFOIIP-PGBBXINNSA-N
XLogP5.09
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 129419226
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 41473760
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
N-(1-adamantylcarbamoyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 4811630

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one (CID 8893915) is (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one is C[C@H](Sc1nc2ccccc2o1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The InChIKey is KNFCANKUBFOIIP-PGBBXINNSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-12(24-19-21-16-4-2-3-5-17(16)23-19)18(22)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one has a molecular weight of 341.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 8893915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).