2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

C18H18BrN5O3S — CID 37067559

IUPAC2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1
InChIInChI=1S/C18H18BrN5O3S/c19-16-6-2-1-5-15(16)18-22-21-17(27-18)13-23-8-10-24(11-9-23)28(25,26)14-4-3-7-20-12-14/h1-7,12H,8-11,13H2
InChIKeyHZHBKPJDMRFSGP-UHFFFAOYSA-N
MW464.35 g/mol
LogP2.40
Rot. Bonds5

About 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 37067559) has the molecular formula C18H18BrN5O3S and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID37067559
Molecular FormulaC18H18BrN5O3S
Molecular Weight464.35 g/mol
Exact Mass463.03
IUPAC Name2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1
InChIInChI=1S/C18H18BrN5O3S/c19-16-6-2-1-5-15(16)18-22-21-17(27-18)13-23-8-10-24(11-9-23)28(25,26)14-4-3-7-20-12-14/h1-7,12H,8-11,13H2
InChIKeyHZHBKPJDMRFSGP-UHFFFAOYSA-N
XLogP2.40
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 46614404
2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 37067366
2-(2-chlorophenyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 27128804
2-(2-bromophenyl)-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643063
2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 37068902
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8692407
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319
1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30807595
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553654
1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 131936945
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (CID 37067559) is 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is O=S(=O)(c1cccnc1)N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is HZHBKPJDMRFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3S/c19-16-6-2-1-5-15(16)18-22-21-17(27-18)13-23-8-10-24(11-9-23)28(25,26)14-4-3-7-20-12-14/h1-7,12H,8-11,13H2.
What are the key properties of 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 464.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 37067559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).