2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide

C29H33N3O4S — CID 126274009

IUPAC2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-35-27-19-23(29(37)32-17-15-31(16-18-32)20-22-7-5-4-6-8-22)9-14-26(27)36-21-28(33)30-24-10-12-25(34-2)13-11-24/h4-14,19H,3,15-18,20-21H2,1-2H3,(H,30,33)
InChIKeyWOSMXIOMCJYDLN-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.60
Rot. Bonds10

About 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide

2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126274009) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
PubChem CID126274009
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-35-27-19-23(29(37)32-17-15-31(16-18-32)20-22-7-5-4-6-8-22)9-14-26(27)36-21-28(33)30-24-10-12-25(34-2)13-11-24/h4-14,19H,3,15-18,20-21H2,1-2H3,(H,30,33)
InChIKeyWOSMXIOMCJYDLN-UHFFFAOYSA-N
XLogP4.60
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126264063
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126256819
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
2-[2-ethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenoxy]-N-phenylacetamide
CID 30610439
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320
2-(2-ethoxyphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 108754559
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126276244
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide (CID 126274009) is 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide is CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The InChIKey is WOSMXIOMCJYDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-3-35-27-19-23(29(37)32-17-15-31(16-18-32)20-22-7-5-4-6-8-22)9-14-26(27)36-21-28(33)30-24-10-12-25(34-2)13-11-24/h4-14,19H,3,15-18,20-21H2,1-2H3,(H,30,33).
What are the key properties of 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 519.67 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126274009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).