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

C27H23BrFN5O3S — CID 5194019

IUPACN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C27H23BrFN5O3S/c28-20-3-1-2-19(16-20)26(36)34-14-12-33(13-15-34)23-10-8-22(9-11-23)30-24(35)17-38-27-32-31-25(37-27)18-4-6-21(29)7-5-18/h1-11,16H,12-15,17H2,(H,30,35)
InChIKeyWNJMRZAVFPXVEE-UHFFFAOYSA-N
MW596.48 g/mol
LogP5.33
Rot. Bonds7

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

N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5194019) has the molecular formula C27H23BrFN5O3S and a molecular weight of 596.48 g/mol. Its IUPAC name is N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID5194019
Molecular FormulaC27H23BrFN5O3S
Molecular Weight596.48 g/mol
Exact Mass595.07
IUPAC NameN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C27H23BrFN5O3S/c28-20-3-1-2-19(16-20)26(36)34-14-12-33(13-15-34)23-10-8-22(9-11-23)30-24(35)17-38-27-32-31-25(37-27)18-4-6-21(29)7-5-18/h1-11,16H,12-15,17H2,(H,30,35)
InChIKeyWNJMRZAVFPXVEE-UHFFFAOYSA-N
XLogP5.33
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.48
LogP ≤ 55.33
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-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 5042884
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3551443
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3889267
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3547516
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-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4675717
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-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3327708
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5116568
N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5000292
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3502705
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 N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 5194019) is N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WNJMRZAVFPXVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFN5O3S/c28-20-3-1-2-19(16-20)26(36)34-14-12-33(13-15-34)23-10-8-22(9-11-23)30-24(35)17-38-27-32-31-25(37-27)18-4-6-21(29)7-5-18/h1-11,16H,12-15,17H2,(H,30,35).
What are the key properties of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 596.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5194019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).