2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C30H33ClN2O3S — CID 126278506

IUPAC2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H33ClN2O3S/c1-3-35-27-19-24(30(37)33-15-13-23(14-16-33)17-22-7-5-4-6-8-22)18-26(31)29(27)36-20-28(34)32-25-11-9-21(2)10-12-25/h4-12,18-19,23H,3,13-17,20H2,1-2H3,(H,32,34)
InChIKeyYFEUBRBJEGFEBY-UHFFFAOYSA-N
MW537.13 g/mol
LogP6.69
Rot. Bonds9

About 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126278506) has the molecular formula C30H33ClN2O3S and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126278506
Molecular FormulaC30H33ClN2O3S
Molecular Weight537.13 g/mol
Exact Mass536.19
IUPAC Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H33ClN2O3S/c1-3-35-27-19-24(30(37)33-15-13-23(14-16-33)17-22-7-5-4-6-8-22)18-26(31)29(27)36-20-28(34)32-25-11-9-21(2)10-12-25/h4-12,18-19,23H,3,13-17,20H2,1-2H3,(H,32,34)
InChIKeyYFEUBRBJEGFEBY-UHFFFAOYSA-N
XLogP6.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 56.69
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-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126276244
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126268953
2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
CID 126266244
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 126270629
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51995300
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
CID 66539385
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126278506) is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is YFEUBRBJEGFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O3S/c1-3-35-27-19-24(30(37)33-15-13-23(14-16-33)17-22-7-5-4-6-8-22)18-26(31)29(27)36-20-28(34)32-25-11-9-21(2)10-12-25/h4-12,18-19,23H,3,13-17,20H2,1-2H3,(H,32,34).
What are the key properties of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 537.13 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126278506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).