N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide

C27H27ClFN3O3S — CID 126273019

IUPACN-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C27H27ClFN3O3S/c1-2-34-25-17-19(11-12-24(25)35-18-26(33)30-22-9-5-3-7-20(22)28)27(36)32-15-13-31(14-16-32)23-10-6-4-8-21(23)29/h3-12,17H,2,13-16,18H2,1H3,(H,30,33)
InChIKeyRTVPQLFOTKHFPO-UHFFFAOYSA-N
MW528.05 g/mol
LogP5.39
Rot. Bonds8

About N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide

N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide (PubChem CID 126273019) has the molecular formula C27H27ClFN3O3S and a molecular weight of 528.05 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
PubChem CID126273019
Molecular FormulaC27H27ClFN3O3S
Molecular Weight528.05 g/mol
Exact Mass527.14
IUPAC NameN-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C27H27ClFN3O3S/c1-2-34-25-17-19(11-12-24(25)35-18-26(33)30-22-9-5-3-7-20(22)28)27(36)32-15-13-31(14-16-32)23-10-6-4-8-21(23)29/h3-12,17H,2,13-16,18H2,1H3,(H,30,33)
InChIKeyRTVPQLFOTKHFPO-UHFFFAOYSA-N
XLogP5.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126264894
N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126274373
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126268953
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126279779
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
N-(2-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950699
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 3706873
N-(2-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902668

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide (CID 126273019) is N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide is CCOc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
The InChIKey is RTVPQLFOTKHFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3S/c1-2-34-25-17-19(11-12-24(25)35-18-26(33)30-22-9-5-3-7-20(22)28)27(36)32-15-13-31(14-16-32)23-10-6-4-8-21(23)29/h3-12,17H,2,13-16,18H2,1H3,(H,30,33).
What are the key properties of N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide?
N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide has a molecular weight of 528.05 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide is sourced from PubChem (CID 126273019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).