2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide

C21H22BrN5O2S — CID 3440507

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C21H22BrN5O2S/c1-26-10-12-27(13-11-26)18-5-3-2-4-17(18)23-19(28)14-30-21-25-24-20(29-21)15-6-8-16(22)9-7-15/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeyLVSWCBLKQWHEQB-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.98
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3440507) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID3440507
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C21H22BrN5O2S/c1-26-10-12-27(13-11-26)18-5-3-2-4-17(18)23-19(28)14-30-21-25-24-20(29-21)15-6-8-16(22)9-7-15/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeyLVSWCBLKQWHEQB-UHFFFAOYSA-N
XLogP3.98
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4310456
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4222932
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3918343
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 56731749
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4044383
2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 5079203
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3128737
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126177615
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
N-(2-morpholin-4-ylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3970288
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4274050
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4264570

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 3440507) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide is CN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)CC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is LVSWCBLKQWHEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-26-10-12-27(13-11-26)18-5-3-2-4-17(18)23-19(28)14-30-21-25-24-20(29-21)15-6-8-16(22)9-7-15/h2-9H,10-14H2,1H3,(H,23,28).
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 488.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3440507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).