(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H19FN4O2 — CID 95234586

IUPAC(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1ncc(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)cn1
InChIInChI=1S/C18H19FN4O2/c1-18(2,3)17-20-9-13(10-21-17)22-16(24)15-8-14(23-25-15)11-5-4-6-12(19)7-11/h4-7,9-10,15H,8H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyRMRPUPKIVRNYSX-HNNXBMFYSA-N
MW342.37 g/mol
LogP3.04
Rot. Bonds3

About (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 95234586) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID95234586
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1ncc(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)cn1
InChIInChI=1S/C18H19FN4O2/c1-18(2,3)17-20-9-13(10-21-17)22-16(24)15-8-14(23-25-15)11-5-4-6-12(19)7-11/h4-7,9-10,15H,8H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyRMRPUPKIVRNYSX-HNNXBMFYSA-N
XLogP3.04
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
3-(3-fluorophenyl)-N-(5-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47028518
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427997
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
(5S)-3-(3-fluorophenyl)-N-quinolin-6-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52531541
3-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071663
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
3-(3-fluorophenyl)-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51132367
(5S)-3-(3-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940815
(5S)-3-(3-fluorophenyl)-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52538385
N-(3-chloro-2-fluorophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427461

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 95234586) is (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)(C)c1ncc(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)cn1.
What is the InChIKey of (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RMRPUPKIVRNYSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-18(2,3)17-20-9-13(10-21-17)22-16(24)15-8-14(23-25-15)11-5-4-6-12(19)7-11/h4-7,9-10,15H,8H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 342.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 95234586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).