1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea

C17H16BrN5O2 — CID 53005891

IUPAC1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1cccc(-c2noc(-c3cncc(Br)c3)n2)c1
InChIInChI=1S/C17H16BrN5O2/c1-2-6-20-17(24)21-14-5-3-4-11(8-14)15-22-16(25-23-15)12-7-13(18)10-19-9-12/h3-5,7-10H,2,6H2,1H3,(H2,20,21,24)
InChIKeyICEQFUJTBBHDME-UHFFFAOYSA-N
MW402.25 g/mol
LogP4.09
Rot. Bonds5

About 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea

1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea (PubChem CID 53005891) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
PubChem CID53005891
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1cccc(-c2noc(-c3cncc(Br)c3)n2)c1
InChIInChI=1S/C17H16BrN5O2/c1-2-6-20-17(24)21-14-5-3-4-11(8-14)15-22-16(25-23-15)12-7-13(18)10-19-9-12/h3-5,7-10H,2,6H2,1H3,(H2,20,21,24)
InChIKeyICEQFUJTBBHDME-UHFFFAOYSA-N
XLogP4.09
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-3-[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 53005885
1-[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005886
1-[3-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 75972989
1-[3-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005895
1-propyl-3-[3-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 53209900
1-butan-2-yl-3-[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50777556
5-(5-bromo-3-pyridinyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 59758751
1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888759
1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 46321276
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873
1-(2-ethyl-2-hydroxybutyl)-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 111103701
1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92868277

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The IUPAC name of 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea (CID 53005891) is 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The canonical SMILES for 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea is CCCNC(=O)Nc1cccc(-c2noc(-c3cncc(Br)c3)n2)c1.
What is the InChIKey of 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The InChIKey is ICEQFUJTBBHDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c1-2-6-20-17(24)21-14-5-3-4-11(8-14)15-22-16(25-23-15)12-7-13(18)10-19-9-12/h3-5,7-10H,2,6H2,1H3,(H2,20,21,24).
What are the key properties of 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea has a molecular weight of 402.25 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea is sourced from PubChem (CID 53005891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).