(4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H17FN4O3 — CID 51498707

IUPAC(4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H]1C(c2ccc(F)cc2)=NO[C@@H]1C(=O)NCc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H17FN4O3/c1-12-17(13-7-9-15(21)10-8-13)24-28-18(12)20(26)22-11-16-23-19(25-27-16)14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,22,26)/t12-,18-/m0/s1
InChIKeyIFMHQTADZLYOBM-SGTLLEGYSA-N
MW380.38 g/mol
LogP2.93
Rot. Bonds5

About (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51498707) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51498707
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name(4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H]1C(c2ccc(F)cc2)=NO[C@@H]1C(=O)NCc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H17FN4O3/c1-12-17(13-7-9-15(21)10-8-13)24-28-18(12)20(26)22-11-16-23-19(25-27-16)14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,22,26)/t12-,18-/m0/s1
InChIKeyIFMHQTADZLYOBM-SGTLLEGYSA-N
XLogP2.93
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 51498707) is (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@H]1C(c2ccc(F)cc2)=NO[C@@H]1C(=O)NCc1nc(-c2ccccc2)no1.
What is the InChIKey of (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is IFMHQTADZLYOBM-SGTLLEGYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-17(13-7-9-15(21)10-8-13)24-28-18(12)20(26)22-11-16-23-19(25-27-16)14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,22,26)/t12-,18-/m0/s1.
What are the key properties of (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(4-fluorophenyl)-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51498707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).