2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide

C26H25Cl2N3O2S — CID 126256819

IUPAC2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H25Cl2N3O2S/c27-21-14-22(28)16-23(15-21)29-25(32)18-33-24-8-6-20(7-9-24)26(34)31-12-10-30(11-13-31)17-19-4-2-1-3-5-19/h1-9,14-16H,10-13,17-18H2,(H,29,32)
InChIKeyMHESSIFOLNYKKN-UHFFFAOYSA-N
MW514.48 g/mol
LogP5.50
Rot. Bonds7

About 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide

2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 126256819) has the molecular formula C26H25Cl2N3O2S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
PubChem CID126256819
Molecular FormulaC26H25Cl2N3O2S
Molecular Weight514.48 g/mol
Exact Mass513.10
IUPAC Name2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H25Cl2N3O2S/c27-21-14-22(28)16-23(15-21)29-25(32)18-33-24-8-6-20(7-9-24)26(34)31-12-10-30(11-13-31)17-19-4-2-1-3-5-19/h1-9,14-16H,10-13,17-18H2,(H,29,32)
InChIKeyMHESSIFOLNYKKN-UHFFFAOYSA-N
XLogP5.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 126273947
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
N-(3,5-dichlorophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926056
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126227959
N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126245971
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591
2-(3-acetylphenoxy)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55647563

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide (CID 126256819) is 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide is O=C(COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is MHESSIFOLNYKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2S/c27-21-14-22(28)16-23(15-21)29-25(32)18-33-24-8-6-20(7-9-24)26(34)31-12-10-30(11-13-31)17-19-4-2-1-3-5-19/h1-9,14-16H,10-13,17-18H2,(H,29,32).
What are the key properties of 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide?
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 514.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 126256819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).