N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide

C20H20Cl2N2O2S — CID 126227959

IUPACN-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
SMILESO=C(COc1ccc(C(=S)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O2S/c21-17-9-6-15(12-18(17)22)23-19(25)13-26-16-7-4-14(5-8-16)20(27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25)
InChIKeyVCUJOZMAWDBMOQ-UHFFFAOYSA-N
MW423.37 g/mol
LogP5.17
Rot. Bonds5

About N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide

N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126227959) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
PubChem CID126227959
Molecular FormulaC20H20Cl2N2O2S
Molecular Weight423.37 g/mol
Exact Mass422.06
IUPAC NameN-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
SMILESO=C(COc1ccc(C(=S)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O2S/c21-17-9-6-15(12-18(17)22)23-19(25)13-26-16-7-4-14(5-8-16)20(27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25)
InChIKeyVCUJOZMAWDBMOQ-UHFFFAOYSA-N
XLogP5.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 2204732
N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591
N-(2,4-dichlorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126248488
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
2-(4-acetamidophenoxy)-N-(3,4-dichlorophenyl)acetamide
CID 1296256
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126246243
N-(3,4-dichlorophenyl)-2-(4-phenoxyphenoxy)acetamide
CID 2319916
N-(3,4-dichlorophenyl)-2-(4-ethylphenoxy)acetamide
CID 706860
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126245971
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide (CID 126227959) is N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide is O=C(COc1ccc(C(=S)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is VCUJOZMAWDBMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c21-17-9-6-15(12-18(17)22)23-19(25)13-26-16-7-4-14(5-8-16)20(27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25).
What are the key properties of N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide?
N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 423.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126227959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).