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

C29H31ClN2O3S — CID 126268953

IUPAC2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C29H31ClN2O3S/c1-2-34-27-19-23(12-13-26(27)35-20-28(33)31-25-11-7-6-10-24(25)30)29(36)32-16-14-22(15-17-32)18-21-8-4-3-5-9-21/h3-13,19,22H,2,14-18,20H2,1H3,(H,31,33)
InChIKeyHEDIGWMPNDAHHJ-UHFFFAOYSA-N
MW523.10 g/mol
LogP6.39
Rot. Bonds9

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

2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126268953) has the molecular formula C29H31ClN2O3S and a molecular weight of 523.10 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
PubChem CID126268953
Molecular FormulaC29H31ClN2O3S
Molecular Weight523.10 g/mol
Exact Mass522.17
IUPAC Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C29H31ClN2O3S/c1-2-34-27-19-23(12-13-26(27)35-20-28(33)31-25-11-7-6-10-24(25)30)29(36)32-16-14-22(15-17-32)18-21-8-4-3-5-9-21/h3-13,19,22H,2,14-18,20H2,1H3,(H,31,33)
InChIKeyHEDIGWMPNDAHHJ-UHFFFAOYSA-N
XLogP6.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 56.39
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-(3-methylphenyl)acetamide
CID 126276244
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126273019
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032
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-(4-bromophenyl)acetamide
CID 126270629
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126264894
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide (CID 126268953) is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide is CCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide?
The InChIKey is HEDIGWMPNDAHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3S/c1-2-34-27-19-23(12-13-26(27)35-20-28(33)31-25-11-7-6-10-24(25)30)29(36)32-16-14-22(15-17-32)18-21-8-4-3-5-9-21/h3-13,19,22H,2,14-18,20H2,1H3,(H,31,33).
What are the key properties of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide?
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 523.10 g/mol, XLogP of 6.39, 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-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126268953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).