4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide

C25H23FN2O3 — CID 166024596

IUPAC4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide
SMILESCOc1ccccc1-c1cc(CNC(=O)c2ccc(C#CC3CCCC3)c(F)c2)on1
InChIInChI=1S/C25H23FN2O3/c1-30-24-9-5-4-8-21(24)23-15-20(31-28-23)16-27-25(29)19-13-12-18(22(26)14-19)11-10-17-6-2-3-7-17/h4-5,8-9,12-15,17H,2-3,6-7,16H2,1H3,(H,27,29)
InChIKeyAKKOBUOLKDPUOG-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.96
Rot. Bonds5

About 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide

4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide (PubChem CID 166024596) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide
PubChem CID166024596
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide
SMILESCOc1ccccc1-c1cc(CNC(=O)c2ccc(C#CC3CCCC3)c(F)c2)on1
InChIInChI=1S/C25H23FN2O3/c1-30-24-9-5-4-8-21(24)23-15-20(31-28-23)16-27-25(29)19-13-12-18(22(26)14-19)11-10-17-6-2-3-7-17/h4-5,8-9,12-15,17H,2-3,6-7,16H2,1H3,(H,27,29)
InChIKeyAKKOBUOLKDPUOG-UHFFFAOYSA-N
XLogP4.96
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide
CID 166024560
N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024551
N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024524
N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyridine-3-carboxamide
CID 138465234
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate
CID 166024481
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate
CID 166024592
N-[[2-[2-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421871
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024578
3,4-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549224
(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024547
3-cyano-N-[(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxybenzamide
CID 50755095
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024503

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide?
The IUPAC name of 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide (CID 166024596) is 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide is COc1ccccc1-c1cc(CNC(=O)c2ccc(C#CC3CCCC3)c(F)c2)on1.
What is the InChIKey of 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide?
The InChIKey is AKKOBUOLKDPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-30-24-9-5-4-8-21(24)23-15-20(31-28-23)16-27-25(29)19-13-12-18(22(26)14-19)11-10-17-6-2-3-7-17/h4-5,8-9,12-15,17H,2-3,6-7,16H2,1H3,(H,27,29).
What are the key properties of 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide?
4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide has a molecular weight of 418.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide is sourced from PubChem (CID 166024596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).