N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine

C17H23BrN4O — CID 133386967

IUPACN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)c1noc(NC2CCN(Cc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C17H23BrN4O/c1-12(2)16-20-17(23-21-16)19-15-7-9-22(10-8-15)11-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,19,20,21)
InChIKeyMZWBYZHQIJHBJF-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.03
Rot. Bonds5

About N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine

N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine (PubChem CID 133386967) has the molecular formula C17H23BrN4O and a molecular weight of 379.30 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine
PubChem CID133386967
Molecular FormulaC17H23BrN4O
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC NameN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)c1noc(NC2CCN(Cc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C17H23BrN4O/c1-12(2)16-20-17(23-21-16)19-15-7-9-22(10-8-15)11-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,19,20,21)
InChIKeyMZWBYZHQIJHBJF-UHFFFAOYSA-N
XLogP4.03
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine (CID 133386967) is N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine is CC(C)c1noc(NC2CCN(Cc3ccc(Br)cc3)CC2)n1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The InChIKey is MZWBYZHQIJHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O/c1-12(2)16-20-17(23-21-16)19-15-7-9-22(10-8-15)11-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,19,20,21).
What are the key properties of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine has a molecular weight of 379.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 133386967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).