1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea

C18H17BrN4O2 — CID 50778320

IUPAC1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
InChIInChI=1S/C18H17BrN4O2/c1-11(2)20-18(24)21-13-9-7-12(8-10-13)16-22-17(25-23-16)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H2,20,21,24)
InChIKeyXENNOOKEPLGNBK-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.70
Rot. Bonds4

About 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea

1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea (PubChem CID 50778320) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
PubChem CID50778320
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
InChIInChI=1S/C18H17BrN4O2/c1-11(2)20-18(24)21-13-9-7-12(8-10-13)16-22-17(25-23-16)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H2,20,21,24)
InChIKeyXENNOOKEPLGNBK-UHFFFAOYSA-N
XLogP4.70
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778299
1-[4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778455
3-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 50778877
N-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]pyridine-2-carboxamide
CID 979035
1-[(2R)-butan-2-yl]-3-[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888716
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
5-(2-bromophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 752271
1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778401
1-propan-2-yl-3-[3-[3-[4-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]urea
CID 166213388
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylbenzamide
CID 3267440
1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778382
1-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778295

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea (CID 50778320) is 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2noc(-c3ccccc3Br)n2)cc1.
What is the InChIKey of 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is XENNOOKEPLGNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-11(2)20-18(24)21-13-9-7-12(8-10-13)16-22-17(25-23-16)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H2,20,21,24).
What are the key properties of 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 401.26 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 50778320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).