(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide

C17H23FN2O2S — CID 97214139

IUPAC(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide
SMILESC[C@H](NC(=O)C[C@@H](C)c1cccc(F)c1)C(=O)N1CCSCC1
InChIInChI=1S/C17H23FN2O2S/c1-12(14-4-3-5-15(18)11-14)10-16(21)19-13(2)17(22)20-6-8-23-9-7-20/h3-5,11-13H,6-10H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeySJKJXRHGFSZUIE-OLZOCXBDSA-N
MW338.45 g/mol
LogP2.40
Rot. Bonds5

About (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide

(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide (PubChem CID 97214139) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide
PubChem CID97214139
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide
SMILESC[C@H](NC(=O)C[C@@H](C)c1cccc(F)c1)C(=O)N1CCSCC1
InChIInChI=1S/C17H23FN2O2S/c1-12(14-4-3-5-15(18)11-14)10-16(21)19-13(2)17(22)20-6-8-23-9-7-20/h3-5,11-13H,6-10H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeySJKJXRHGFSZUIE-OLZOCXBDSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide
CID 97216869
2-(3-fluorophenyl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)propanamide
CID 75373555
(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
CID 97323884
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
CID 119223317
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-(3-fluorophenyl)-N-[2-(methylamino)ethyl]butanamide
CID 119501543
3-(3-fluorophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 86960755
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-1-one
CID 81353078
N-(2-amino-2-ethylbutyl)-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119641244
4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
CID 119200963
N-[2-(ethylamino)ethyl]-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119506390

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide?
The IUPAC name of (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide (CID 97214139) is (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide.
What is the SMILES notation for (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide?
The canonical SMILES for (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide is C[C@H](NC(=O)C[C@@H](C)c1cccc(F)c1)C(=O)N1CCSCC1.
What is the InChIKey of (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide?
The InChIKey is SJKJXRHGFSZUIE-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-12(14-4-3-5-15(18)11-14)10-16(21)19-13(2)17(22)20-6-8-23-9-7-20/h3-5,11-13H,6-10H2,1-2H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide?
(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide has a molecular weight of 338.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide is sourced from PubChem (CID 97214139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).