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

C21H22FN5O2S — CID 3366608

IUPAC2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)cc2)CC1
InChIInChI=1S/C21H22FN5O2S/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)
InChIKeyOSTDQGBTAVYONK-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.36
Rot. Bonds6

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

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3366608) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID3366608
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)cc2)CC1
InChIInChI=1S/C21H22FN5O2S/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)
InChIKeyOSTDQGBTAVYONK-UHFFFAOYSA-N
XLogP3.36
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.36
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-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4310456
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3889267
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-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3547516
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 5038347
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5194019
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4234258
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 5240924
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3550150
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3559847
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 18227737
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3900700

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 3366608) is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is CN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)cc2)CC1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is OSTDQGBTAVYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/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-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 427.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3366608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).