2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide

C28H28Cl2N2O3S — CID 126276472

IUPAC2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H28Cl2N2O3S/c1-34-26-14-21(28(36)32-11-9-20(10-12-32)13-19-5-3-2-4-6-19)7-8-25(26)35-18-27(33)31-24-16-22(29)15-23(30)17-24/h2-8,14-17,20H,9-13,18H2,1H3,(H,31,33)
InChIKeyPBMHLEPNUNMOBO-UHFFFAOYSA-N
MW543.52 g/mol
LogP6.65
Rot. Bonds8

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

2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 126276472) has the molecular formula C28H28Cl2N2O3S and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
PubChem CID126276472
Molecular FormulaC28H28Cl2N2O3S
Molecular Weight543.52 g/mol
Exact Mass542.12
IUPAC Name2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H28Cl2N2O3S/c1-34-26-14-21(28(36)32-11-9-20(10-12-32)13-19-5-3-2-4-6-19)7-8-25(26)35-18-27(33)31-24-16-22(29)15-23(30)17-24/h2-8,14-17,20H,9-13,18H2,1H3,(H,31,33)
InChIKeyPBMHLEPNUNMOBO-UHFFFAOYSA-N
XLogP6.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 56.65
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-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 126270629
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126268953
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126276244
N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126278506
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126256819
N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126246243
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
2-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16554623
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide (CID 126276472) is 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide is COc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is PBMHLEPNUNMOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O3S/c1-34-26-14-21(28(36)32-11-9-20(10-12-32)13-19-5-3-2-4-6-19)7-8-25(26)35-18-27(33)31-24-16-22(29)15-23(30)17-24/h2-8,14-17,20H,9-13,18H2,1H3,(H,31,33).
What are the key properties of 2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 543.52 g/mol, XLogP of 6.65, 8 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-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 126276472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).