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

C21H22BrN5O2S — CID 4310456

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)o3)cc2)CC1
InChIInChI=1S/C21H22BrN5O2S/c1-26-10-12-27(13-11-26)18-8-6-17(7-9-18)23-19(28)14-30-21-25-24-20(29-21)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeyVFAPPYZBOTWHAW-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.98
Rot. Bonds6

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

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4310456) 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-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID4310456
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)o3)cc2)CC1
InChIInChI=1S/C21H22BrN5O2S/c1-26-10-12-27(13-11-26)18-8-6-17(7-9-18)23-19(28)14-30-21-25-24-20(29-21)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeyVFAPPYZBOTWHAW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3366608
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3900700
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 5042884
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3327708
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3440507
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4234258
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5116568
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3502705
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3550150
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 3683510
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3559847

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 4310456) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is CN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)o3)cc2)CC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is VFAPPYZBOTWHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-26-10-12-27(13-11-26)18-8-6-17(7-9-18)23-19(28)14-30-21-25-24-20(29-21)15-2-4-16(22)5-3-15/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-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(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-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4310456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).