(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide

C16H17FN2O4S — CID 97184194

IUPAC(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCc1coc(-c2ccc(F)cc2)n1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H17FN2O4S/c17-13-3-1-11(2-4-13)16-19-14(9-23-16)5-7-18-15(20)12-6-8-24(21,22)10-12/h1-4,9,12H,5-8,10H2,(H,18,20)/t12-/m1/s1
InChIKeyHIGPSXZFHSASDQ-GFCCVEGCSA-N
MW352.39 g/mol
LogP1.57
Rot. Bonds5

About (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 97184194) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID97184194
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCc1coc(-c2ccc(F)cc2)n1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H17FN2O4S/c17-13-3-1-11(2-4-13)16-19-14(9-23-16)5-7-18-15(20)12-6-8-24(21,22)10-12/h1-4,9,12H,5-8,10H2,(H,18,20)/t12-/m1/s1
InChIKeyHIGPSXZFHSASDQ-GFCCVEGCSA-N
XLogP1.57
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 95299541
2-[(1S)-cyclopent-2-en-1-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 95288243
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 131960865
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104191
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
(3R)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 95276186
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 146121971
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
2,3-difluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 146122387
2,5-difluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 52855097
4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 146121961
N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide
CID 49165322

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide (CID 97184194) is (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCCc1coc(-c2ccc(F)cc2)n1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HIGPSXZFHSASDQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c17-13-3-1-11(2-4-13)16-19-14(9-23-16)5-7-18-15(20)12-6-8-24(21,22)10-12/h1-4,9,12H,5-8,10H2,(H,18,20)/t12-/m1/s1.
What are the key properties of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 97184194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).