3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid

C17H17FN2O4S — CID 166289586

IUPAC3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid
SMILESCc1oc(-c2ccc(F)cc2)nc1CC(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C17H17FN2O4S/c1-10-13(19-15(24-10)11-2-4-12(18)5-3-11)8-14(21)20-17(16(22)23)6-7-25-9-17/h2-5H,6-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyIDKQRAANYNXMOT-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.41
Rot. Bonds5

About 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid

3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid (PubChem CID 166289586) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid
PubChem CID166289586
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid
SMILESCc1oc(-c2ccc(F)cc2)nc1CC(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C17H17FN2O4S/c1-10-13(19-15(24-10)11-2-4-12(18)5-3-11)8-14(21)20-17(16(22)23)6-7-25-9-17/h2-5H,6-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyIDKQRAANYNXMOT-UHFFFAOYSA-N
XLogP2.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611766
N-(2-cyanopropan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110406185
N-(3-acetylphenyl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110371758
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110371730
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]acetamide
CID 110632372
2-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-[2-(4-fluorophenyl)-2-hydroxypropyl]acetamide
CID 110629981
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 16621496
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]piperidine-4-carboxamide
CID 3559116
3-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]propanoic acid
CID 82131267
N-(6-bromo-3-pyridinyl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110614696
N-[2-(dimethylamino)-2-phenylethyl]-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110620881
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110631445

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid (CID 166289586) is 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid is Cc1oc(-c2ccc(F)cc2)nc1CC(=O)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid?
The InChIKey is IDKQRAANYNXMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-10-13(19-15(24-10)11-2-4-12(18)5-3-11)8-14(21)20-17(16(22)23)6-7-25-9-17/h2-5H,6-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid?
3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 166289586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).