[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

C22H27N3O2S — CID 9422698

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESCOc1ccc(C)cc1NC(=O)CS/C(=N/c1ccccc1)N1CCCCC1
InChIInChI=1S/C22H27N3O2S/c1-17-11-12-20(27-2)19(15-17)24-21(26)16-28-22(25-13-7-4-8-14-25)23-18-9-5-3-6-10-18/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3,(H,24,26)/b23-22+
InChIKeySOYDQGKZQZDCRB-GHVJWSGMSA-N
MW397.54 g/mol
LogP4.85
Rot. Bonds5

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (PubChem CID 9422698) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
PubChem CID9422698
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESCOc1ccc(C)cc1NC(=O)CS/C(=N/c1ccccc1)N1CCCCC1
InChIInChI=1S/C22H27N3O2S/c1-17-11-12-20(27-2)19(15-17)24-21(26)16-28-22(25-13-7-4-8-14-25)23-18-9-5-3-6-10-18/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3,(H,24,26)/b23-22+
InChIKeySOYDQGKZQZDCRB-GHVJWSGMSA-N
XLogP4.85
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423812
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 7915765
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423427

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (CID 9422698) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is COc1ccc(C)cc1NC(=O)CS/C(=N/c1ccccc1)N1CCCCC1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The InChIKey is SOYDQGKZQZDCRB-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17-11-12-20(27-2)19(15-17)24-21(26)16-28-22(25-13-7-4-8-14-25)23-18-9-5-3-6-10-18/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3,(H,24,26)/b23-22+.
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate has a molecular weight of 397.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is sourced from PubChem (CID 9422698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).