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

C24H20Cl2N2O2 — CID 166024560

IUPAC3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide
SMILESO=C(NCc1cc(-c2ccccc2Cl)no1)c1ccc(C#CC2CCCC2)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O2/c25-21-8-4-3-7-20(21)23-14-19(30-28-23)15-27-24(29)18-12-11-17(22(26)13-18)10-9-16-5-1-2-6-16/h3-4,7-8,11-14,16H,1-2,5-6,15H2,(H,27,29)
InChIKeyRRUUVFGEJFJLQJ-UHFFFAOYSA-N
MW439.34 g/mol
LogP6.12
Rot. Bonds4

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

3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide (PubChem CID 166024560) has the molecular formula C24H20Cl2N2O2 and a molecular weight of 439.34 g/mol. Its IUPAC name is 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide
PubChem CID166024560
Molecular FormulaC24H20Cl2N2O2
Molecular Weight439.34 g/mol
Exact Mass438.09
IUPAC Name3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide
SMILESO=C(NCc1cc(-c2ccccc2Cl)no1)c1ccc(C#CC2CCCC2)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O2/c25-21-8-4-3-7-20(21)23-14-19(30-28-23)15-27-24(29)18-12-11-17(22(26)13-18)10-9-16-5-1-2-6-16/h3-4,7-8,11-14,16H,1-2,5-6,15H2,(H,27,29)
InChIKeyRRUUVFGEJFJLQJ-UHFFFAOYSA-N
XLogP6.12
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 56.12
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-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024551
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
N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024524
(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024547
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024503
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024578
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406839
2,5-dichloro-N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyridine-3-carboxamide
CID 138465240
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 81293317
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406647

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide?
The IUPAC name of 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide (CID 166024560) is 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide.
What is the SMILES notation for 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide?
The canonical SMILES for 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide is O=C(NCc1cc(-c2ccccc2Cl)no1)c1ccc(C#CC2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide?
The InChIKey is RRUUVFGEJFJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2/c25-21-8-4-3-7-20(21)23-14-19(30-28-23)15-27-24(29)18-12-11-17(22(26)13-18)10-9-16-5-1-2-6-16/h3-4,7-8,11-14,16H,1-2,5-6,15H2,(H,27,29).
What are the key properties of 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide?
3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide has a molecular weight of 439.34 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide is sourced from PubChem (CID 166024560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).