3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole

C16H16ClN3O2 — CID 5008898

IUPAC3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
SMILESCCCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1
InChIInChI=1S/C16H16ClN3O2/c1-3-4-9-13-18-16(22-19-13)14-10(2)21-20-15(14)11-7-5-6-8-12(11)17/h5-8H,3-4,9H2,1-2H3
InChIKeyHMKDOXIHYYWELC-UHFFFAOYSA-N
MW317.78 g/mol
LogP4.70
Rot. Bonds5

About 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole

3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole (PubChem CID 5008898) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
PubChem CID5008898
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
SMILESCCCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1
InChIInChI=1S/C16H16ClN3O2/c1-3-4-9-13-18-16(22-19-13)14-10(2)21-20-15(14)11-7-5-6-8-12(11)17/h5-8H,3-4,9H2,1-2H3
InChIKeyHMKDOXIHYYWELC-UHFFFAOYSA-N
XLogP4.70
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-Dimethylisoxazol-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742602
5-(3,5-Dimethylisoxazol-4-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742648
3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyridinyl)-5-methyl-4-isoxazolecarboxamide
CID 741178
3-(2-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxamide
CID 654032
2-{5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridine
CID 666253
5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 878335
3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-4-carboxamide
CID 1259131
3-(2-chlorophenyl)-N-cyclohexyl-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-isoxazolecarboxamide
CID 2236064
3-(2-chlorophenyl)-5-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)-1,2-oxazole-4-carboxamide
CID 5308737
N-[(2-chlorophenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine
CID 44526877
HIV-1 inhibitor-20
CID 163322398
3-(2-chlorophenyl)-5-methyl-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-4-isoxazolecarboxamide
CID 1084706

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole (CID 5008898) is 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole is CCCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1.
What is the InChIKey of 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is HMKDOXIHYYWELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-3-4-9-13-18-16(22-19-13)14-10(2)21-20-15(14)11-7-5-6-8-12(11)17/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 317.78 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 5008898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).