N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide

C25H23BrN2O2 — CID 166024551

IUPACN-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(-c3ccccc3Br)no2)ccc1C#CC1CCCC1
InChIInChI=1S/C25H23BrN2O2/c1-17-14-20(13-12-19(17)11-10-18-6-2-3-7-18)25(29)27-16-21-15-24(28-30-21)22-8-4-5-9-23(22)26/h4-5,8-9,12-15,18H,2-3,6-7,16H2,1H3,(H,27,29)
InChIKeyWPGGLEDNSKPDKS-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.88
Rot. Bonds4

About N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide

N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide (PubChem CID 166024551) has the molecular formula C25H23BrN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
PubChem CID166024551
Molecular FormulaC25H23BrN2O2
Molecular Weight463.38 g/mol
Exact Mass462.09
IUPAC NameN-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(-c3ccccc3Br)no2)ccc1C#CC1CCCC1
InChIInChI=1S/C25H23BrN2O2/c1-17-14-20(13-12-19(17)11-10-18-6-2-3-7-18)25(29)27-16-21-15-24(28-30-21)22-8-4-5-9-23(22)26/h4-5,8-9,12-15,18H,2-3,6-7,16H2,1H3,(H,27,29)
InChIKeyWPGGLEDNSKPDKS-UHFFFAOYSA-N
XLogP5.88
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024524
3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide
CID 166024560
4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide
CID 166024596
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate
CID 166024592
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024578
(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024547
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methanamine
CID 57350794
6-(trifluoromethyl)-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]pyridine-3-carboxamide
CID 138465076
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate
CID 166024481
[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024548
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024503
N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyridine-3-carboxamide
CID 138465234

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide?
The IUPAC name of N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide (CID 166024551) is N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide.
What is the SMILES notation for N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide?
The canonical SMILES for N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide is Cc1cc(C(=O)NCc2cc(-c3ccccc3Br)no2)ccc1C#CC1CCCC1.
What is the InChIKey of N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide?
The InChIKey is WPGGLEDNSKPDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2/c1-17-14-20(13-12-19(17)11-10-18-6-2-3-7-18)25(29)27-16-21-15-24(28-30-21)22-8-4-5-9-23(22)26/h4-5,8-9,12-15,18H,2-3,6-7,16H2,1H3,(H,27,29).
What are the key properties of N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide?
N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide has a molecular weight of 463.38 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide is sourced from PubChem (CID 166024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).