5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole

C16H16ClN3O — CID 97057451

IUPAC5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole
SMILESCc1ccc2cc(-c3noc(C(C)(C)C)n3)c(Cl)nc2c1
InChIInChI=1S/C16H16ClN3O/c1-9-5-6-10-8-11(13(17)18-12(10)7-9)14-19-15(21-20-14)16(2,3)4/h5-8H,1-4H3
InChIKeyXINYGIBIHUWYES-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.54
Rot. Bonds1

About 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole

5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole (PubChem CID 97057451) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole
PubChem CID97057451
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole
SMILESCc1ccc2cc(-c3noc(C(C)(C)C)n3)c(Cl)nc2c1
InChIInChI=1S/C16H16ClN3O/c1-9-5-6-10-8-11(13(17)18-12(10)7-9)14-19-15(21-20-14)16(2,3)4/h5-8H,1-4H3
InChIKeyXINYGIBIHUWYES-UHFFFAOYSA-N
XLogP4.54
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloro-7-methylquinolin-3-yl)-3-(2,4-dichlorophenyl)-1,2-oxazole
CID 11731870
7-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(4-methylphenyl)quinolin-2-amine
CID 50754562
3-(2-ethoxy-7-methylquinolin-3-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 3586075
3-(2-ethoxy-7-methylquinolin-3-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 3830668
1-cyclopropyl-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106789559
N-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine
CID 50754712
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4-ethoxybenzenesulfonyl chloride
CID 43866403
7-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(1-phenylethyl)quinolin-2-amine
CID 50754510
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenol
CID 135981395
3-(2-methoxy-7-methylquinolin-3-yl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 3842317
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
5-tert-butyl-3-(1,3,4-oxadiazol-2-yl)-1,2,4-oxadiazole
CID 139497375

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole (CID 97057451) is 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole is Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(Cl)nc2c1.
What is the InChIKey of 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole?
The InChIKey is XINYGIBIHUWYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-9-5-6-10-8-11(13(17)18-12(10)7-9)14-19-15(21-20-14)16(2,3)4/h5-8H,1-4H3.
What are the key properties of 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole?
5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole has a molecular weight of 301.78 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 97057451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).