2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

C30H34N2O3S — CID 126276244

IUPAC2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C30H34N2O3S/c1-3-34-28-20-25(12-13-27(28)35-21-29(33)31-26-11-7-8-22(2)18-26)30(36)32-16-14-24(15-17-32)19-23-9-5-4-6-10-23/h4-13,18,20,24H,3,14-17,19,21H2,1-2H3,(H,31,33)
InChIKeyBXCJYWCMTNFINZ-UHFFFAOYSA-N
MW502.68 g/mol
LogP6.04
Rot. Bonds9

About 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126276244) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126276244
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C30H34N2O3S/c1-3-34-28-20-25(12-13-27(28)35-21-29(33)31-26-11-7-8-22(2)18-26)30(36)32-16-14-24(15-17-32)19-23-9-5-4-6-10-23/h4-13,18,20,24H,3,14-17,19,21H2,1-2H3,(H,31,33)
InChIKeyBXCJYWCMTNFINZ-UHFFFAOYSA-N
XLogP6.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.04
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-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126268953
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 126270629
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126278506
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591
N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 1291979
1-(4-benzylpiperidine-1-carbonyl)-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 108979983
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[4-[(2,3-dimethylanilino)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126259568
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 126276244) is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is BXCJYWCMTNFINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-3-34-28-20-25(12-13-27(28)35-21-29(33)31-26-11-7-8-22(2)18-26)30(36)32-16-14-24(15-17-32)19-23-9-5-4-6-10-23/h4-13,18,20,24H,3,14-17,19,21H2,1-2H3,(H,31,33).
What are the key properties of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 502.68 g/mol, XLogP of 6.04, 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-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126276244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).