2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole

C21H23BrN4O — CID 92734452

IUPAC2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCN1CCN([C@@H](c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C21H23BrN4O/c1-2-25-12-14-26(15-13-25)19(16-8-10-18(22)11-9-16)21-24-23-20(27-21)17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1
InChIKeyYLWYGJKPFOBRAI-IBGZPJMESA-N
MW427.35 g/mol
LogP4.23
Rot. Bonds5

About 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole

2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 92734452) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID92734452
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCN1CCN([C@@H](c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C21H23BrN4O/c1-2-25-12-14-26(15-13-25)19(16-8-10-18(22)11-9-16)21-24-23-20(27-21)17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1
InChIKeyYLWYGJKPFOBRAI-IBGZPJMESA-N
XLogP4.23
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(S)-(4-bromophenyl)-(4-cyclohexylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719968
2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719971
2-[(R)-(4-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734451
8-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 27162530
2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707804
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 46249432
2-(4-bromophenyl)-5-pentan-3-yl-1,3,4-oxadiazole
CID 71062822
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
2-(4-chlorophenyl)-5-[(R)-(4-cyclohexylpiperazin-1-yl)-phenylmethyl]-1,3,4-oxadiazole
CID 92724533
2-[(2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 46249026
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 22434180

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 92734452) is 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole is CCN1CCN([C@@H](c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is YLWYGJKPFOBRAI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-2-25-12-14-26(15-13-25)19(16-8-10-18(22)11-9-16)21-24-23-20(27-21)17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 427.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 92734452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).