ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate

C27H36N4O4S — CID 3700653

IUPACethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=S)N1CCC(c2nc(C)ccc2C(=O)NCc2ccccc2OCC)CC1
InChIInChI=1S/C27H36N4O4S/c1-5-34-23-10-8-7-9-21(23)17-28-25(32)22-12-11-18(3)29-24(22)20-13-15-31(16-14-20)27(36)30-19(4)26(33)35-6-2/h7-12,19-20H,5-6,13-17H2,1-4H3,(H,28,32)(H,30,36)
InChIKeyWWCOGSXGPAAJME-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.72
Rot. Bonds9

About ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate

ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate (PubChem CID 3700653) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate
PubChem CID3700653
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Nameethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=S)N1CCC(c2nc(C)ccc2C(=O)NCc2ccccc2OCC)CC1
InChIInChI=1S/C27H36N4O4S/c1-5-34-23-10-8-7-9-21(23)17-28-25(32)22-12-11-18(3)29-24(22)20-13-15-31(16-14-20)27(36)30-19(4)26(33)35-6-2/h7-12,19-20H,5-6,13-17H2,1-4H3,(H,28,32)(H,30,36)
InChIKeyWWCOGSXGPAAJME-UHFFFAOYSA-N
XLogP3.72
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate with MolForge

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3760709
[2-[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 3434029
2-[1-[2-(dimethylamino)benzoyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3415479
2-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3436160
2-[1-(5-chlorofuran-2-carbonyl)piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3689862
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3574375
2-[1-(ethylcarbamoyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 42867441
N-[(2-methoxyphenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 83287729
6-methyl-N-[(2-methylphenyl)methyl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 46068495
N-[(2-ethoxyphenyl)methyl]-6-methyl-2-[1-(6-pyrazol-1-ylpyridine-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 5003727
N-[(2-ethoxyphenyl)methyl]-2-[1-[2-(5-fluoro-1H-indol-3-yl)acetyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 3434027
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 46069191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate?
The IUPAC name of ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate (CID 3700653) is ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate is CCOC(=O)C(C)NC(=S)N1CCC(c2nc(C)ccc2C(=O)NCc2ccccc2OCC)CC1.
What is the InChIKey of ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate?
The InChIKey is WWCOGSXGPAAJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-5-34-23-10-8-7-9-21(23)17-28-25(32)22-12-11-18(3)29-24(22)20-13-15-31(16-14-20)27(36)30-19(4)26(33)35-6-2/h7-12,19-20H,5-6,13-17H2,1-4H3,(H,28,32)(H,30,36).
What are the key properties of ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate?
ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate has a molecular weight of 512.68 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate is sourced from PubChem (CID 3700653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).