3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide

C18H19ClN2O2 — CID 2803123

IUPAC3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C18H19ClN2O2/c1-5-18(6-2,7-3)20-17(22)15-12(4)23-21-16(15)13-10-8-9-11-14(13)19/h1,8-11H,6-7H2,2-4H3,(H,20,22)
InChIKeyQNGDBEAODNEUPU-UHFFFAOYSA-N
MW330.81 g/mol
LogP4.23
Rot. Bonds5

About 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2803123) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2803123
Molecular FormulaC18H19ClN2O2
Molecular Weight330.81 g/mol
Exact Mass330.11
IUPAC Name3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C18H19ClN2O2/c1-5-18(6-2,7-3)20-17(22)15-12(4)23-21-16(15)13-10-8-9-11-14(13)19/h1,8-11H,6-7H2,2-4H3,(H,20,22)
InChIKeyQNGDBEAODNEUPU-UHFFFAOYSA-N
XLogP4.23
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide (CID 2803123) is 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide is C#CC(CC)(CC)NC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is QNGDBEAODNEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-5-18(6-2,7-3)20-17(22)15-12(4)23-21-16(15)13-10-8-9-11-14(13)19/h1,8-11H,6-7H2,2-4H3,(H,20,22).
What are the key properties of 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 330.81 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2803123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).