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

C16H21FN2O2S — CID 97216869

IUPAC(2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)C(=O)N1CCSCC1)c1cccc(F)c1
InChIInChI=1S/C16H21FN2O2S/c1-11(13-4-3-5-14(17)10-13)15(20)18-12(2)16(21)19-6-8-22-9-7-19/h3-5,10-12H,6-9H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyCQNBUIUDZHGMMR-NWDGAFQWSA-N
MW324.42 g/mol
LogP2.01
Rot. Bonds4

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

(2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide (PubChem CID 97216869) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide
PubChem CID97216869
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name(2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)C(=O)N1CCSCC1)c1cccc(F)c1
InChIInChI=1S/C16H21FN2O2S/c1-11(13-4-3-5-14(17)10-13)15(20)18-12(2)16(21)19-6-8-22-9-7-19/h3-5,10-12H,6-9H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyCQNBUIUDZHGMMR-NWDGAFQWSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)propanamide
CID 75373555
(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide
CID 97214139
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 75383446
2-(5-chlorothiophen-2-yl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)propanamide
CID 84585925
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-1-one
CID 81353078
2-(3-fluorophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500340
(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]piperazine-1-carboxamide
CID 52898029
3-fluoro-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 110347745
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
4-(3-chlorophenyl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)piperazine-1-carboxamide
CID 53368553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide?
The IUPAC name of (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide (CID 97216869) is (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide is C[C@H](C(=O)N[C@H](C)C(=O)N1CCSCC1)c1cccc(F)c1.
What is the InChIKey of (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide?
The InChIKey is CQNBUIUDZHGMMR-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-11(13-4-3-5-14(17)10-13)15(20)18-12(2)16(21)19-6-8-22-9-7-19/h3-5,10-12H,6-9H2,1-2H3,(H,18,20)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide?
(2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide has a molecular weight of 324.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide is sourced from PubChem (CID 97216869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).