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

C22H21FN4O3 — CID 52536058

IUPAC(5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1nc(-c2ccc(NC(=O)[C@@H]3CC(c4cccc(F)c4)=NO3)cc2)no1
InChIInChI=1S/C22H21FN4O3/c1-22(2,3)21-25-19(27-30-21)13-7-9-16(10-8-13)24-20(28)18-12-17(26-29-18)14-5-4-6-15(23)11-14/h4-11,18H,12H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyYNGBWTPJJXVACJ-SFHVURJKSA-N
MW408.43 g/mol
LogP4.30
Rot. Bonds4

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

(5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 52536058) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID52536058
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1nc(-c2ccc(NC(=O)[C@@H]3CC(c4cccc(F)c4)=NO3)cc2)no1
InChIInChI=1S/C22H21FN4O3/c1-22(2,3)21-25-19(27-30-21)13-7-9-16(10-8-13)24-20(28)18-12-17(26-29-18)14-5-4-6-15(23)11-14/h4-11,18H,12H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyYNGBWTPJJXVACJ-SFHVURJKSA-N
XLogP4.30
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 52536058) is (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)(C)c1nc(-c2ccc(NC(=O)[C@@H]3CC(c4cccc(F)c4)=NO3)cc2)no1.
What is the InChIKey of (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YNGBWTPJJXVACJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-22(2,3)21-25-19(27-30-21)13-7-9-16(10-8-13)24-20(28)18-12-17(26-29-18)14-5-4-6-15(23)11-14/h4-11,18H,12H2,1-3H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 52536058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).