N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide

C26H24ClFN4O3S — CID 43913581

IUPACN-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H24ClFN4O3S/c27-18-10-11-23(31-12-14-32(15-13-31)25(34)20-8-4-5-9-21(20)28)22(16-18)29-26(36)30-24(33)17-35-19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H2,29,30,33,36)
InChIKeyZMRDLMFFDMWKDD-UHFFFAOYSA-N
MW527.02 g/mol
LogP4.33
Rot. Bonds6

About N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide

N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 43913581) has the molecular formula C26H24ClFN4O3S and a molecular weight of 527.02 g/mol. Its IUPAC name is N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID43913581
Molecular FormulaC26H24ClFN4O3S
Molecular Weight527.02 g/mol
Exact Mass526.12
IUPAC NameN-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H24ClFN4O3S/c27-18-10-11-23(31-12-14-32(15-13-31)25(34)20-8-4-5-9-21(20)28)22(16-18)29-26(36)30-24(33)17-35-19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H2,29,30,33,36)
InChIKeyZMRDLMFFDMWKDD-UHFFFAOYSA-N
XLogP4.33
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 43914288
N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 43914662
4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914119
N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913477
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3930296
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 43913692
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 18082342
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17115946
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide (CID 43913581) is N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is ZMRDLMFFDMWKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3S/c27-18-10-11-23(31-12-14-32(15-13-31)25(34)20-8-4-5-9-21(20)28)22(16-18)29-26(36)30-24(33)17-35-19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H2,29,30,33,36).
What are the key properties of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 527.02 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 43913581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).