1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea

C18H24BrN5O2 — CID 124884485

IUPAC1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea
SMILESCCN1CCCC[C@@H]1CNC(=O)NCc1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C18H24BrN5O2/c1-2-24-9-4-3-8-15(24)11-20-18(25)21-12-16-22-17(26-23-16)13-6-5-7-14(19)10-13/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyBJPFRDAMCPEPAV-OAHLLOKOSA-N
MW422.33 g/mol
LogP3.17
Rot. Bonds6

About 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea

1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea (PubChem CID 124884485) has the molecular formula C18H24BrN5O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea
PubChem CID124884485
Molecular FormulaC18H24BrN5O2
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Name1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea
SMILESCCN1CCCC[C@@H]1CNC(=O)NCc1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C18H24BrN5O2/c1-2-24-9-4-3-8-15(24)11-20-18(25)21-12-16-22-17(26-23-16)13-6-5-7-14(19)10-13/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyBJPFRDAMCPEPAV-OAHLLOKOSA-N
XLogP3.17
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea?
The IUPAC name of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea (CID 124884485) is 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea?
The canonical SMILES for 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea is CCN1CCCC[C@@H]1CNC(=O)NCc1noc(-c2cccc(Br)c2)n1.
What is the InChIKey of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea?
The InChIKey is BJPFRDAMCPEPAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24BrN5O2/c1-2-24-9-4-3-8-15(24)11-20-18(25)21-12-16-22-17(26-23-16)13-6-5-7-14(19)10-13/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,20,21,25)/t15-/m1/s1.
What are the key properties of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea?
1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea has a molecular weight of 422.33 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea is sourced from PubChem (CID 124884485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).