4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one

C17H15N3O3S — CID 53127113

IUPAC4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(-c4ccsc4)n3)cc21
InChIInChI=1S/C17H15N3O3S/c1-2-6-20-13-8-11(3-4-14(13)22-9-15(20)21)16-18-17(23-19-16)12-5-7-24-10-12/h3-5,7-8,10H,2,6,9H2,1H3
InChIKeyYLMXUMMXIBTGKY-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.60
Rot. Bonds4

About 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one

4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one (PubChem CID 53127113) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one
PubChem CID53127113
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(-c4ccsc4)n3)cc21
InChIInChI=1S/C17H15N3O3S/c1-2-6-20-13-8-11(3-4-14(13)22-9-15(20)21)16-18-17(23-19-16)12-5-7-24-10-12/h3-5,7-8,10H,2,6,9H2,1H3
InChIKeyYLMXUMMXIBTGKY-UHFFFAOYSA-N
XLogP3.60
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127147
6-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127125
4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53127128
6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127156
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053
4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 53127066
N-[(1S)-1-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 95092162
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53032063
N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methanesulfonamide
CID 21009099
3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997530
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774

Frequently Asked Questions

What is the IUPAC name of 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one (CID 53127113) is 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(-c3noc(-c4ccsc4)n3)cc21.
What is the InChIKey of 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one?
The InChIKey is YLMXUMMXIBTGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-6-20-13-8-11(3-4-14(13)22-9-15(20)21)16-18-17(23-19-16)12-5-7-24-10-12/h3-5,7-8,10H,2,6,9H2,1H3.
What are the key properties of 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one?
4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one has a molecular weight of 341.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 53127113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).