[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C16H20FN3O2 — CID 100815726

IUPAC[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@]2(C)CC(c3ccc(F)cc3)=NO2)CC1
InChIInChI=1S/C16H20FN3O2/c1-16(15(21)20-9-7-19(2)8-10-20)11-14(18-22-16)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyBKHNAKWMCDSZKC-INIZCTEOSA-N
MW305.35 g/mol
LogP1.48
Rot. Bonds2

About [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 100815726) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID100815726
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@]2(C)CC(c3ccc(F)cc3)=NO2)CC1
InChIInChI=1S/C16H20FN3O2/c1-16(15(21)20-9-7-19(2)8-10-20)11-14(18-22-16)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyBKHNAKWMCDSZKC-INIZCTEOSA-N
XLogP1.48
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 102551798
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
CID 102551802
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
CID 100815735
azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
CID 171133409
[(5S)-3-(3-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 97465759
azepan-1-yl-[(5R)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]methanone
CID 97465776
[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97465323
(4-ethylpiperazin-1-yl)-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
CID 91946021
(5S)-N,N-diethyl-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 100815883
[(5S)-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97465571
[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 91946028
[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 59550977

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 100815726) is [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@]2(C)CC(c3ccc(F)cc3)=NO2)CC1.
What is the InChIKey of [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BKHNAKWMCDSZKC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(15(21)20-9-7-19(2)8-10-20)11-14(18-22-16)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3/t16-/m0/s1.
What are the key properties of [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 305.35 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 100815726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).