1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide

C20H26ClN3O2S — CID 46943082

IUPAC1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCCN(Cc2csc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H26ClN3O2S/c1-20(19(25)22-9-11-26-2)8-3-10-24(14-20)12-17-13-27-18(23-17)15-4-6-16(21)7-5-15/h4-7,13H,3,8-12,14H2,1-2H3,(H,22,25)
InChIKeyNJYMXLIGVQJYGW-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.83
Rot. Bonds7

About 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide

1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide (PubChem CID 46943082) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
PubChem CID46943082
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCCN(Cc2csc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H26ClN3O2S/c1-20(19(25)22-9-11-26-2)8-3-10-24(14-20)12-17-13-27-18(23-17)15-4-6-16(21)7-5-15/h4-7,13H,3,8-12,14H2,1-2H3,(H,22,25)
InChIKeyNJYMXLIGVQJYGW-UHFFFAOYSA-N
XLogP3.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide (CID 46943082) is 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide is COCCNC(=O)C1(C)CCCN(Cc2csc(-c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
The InChIKey is NJYMXLIGVQJYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-20(19(25)22-9-11-26-2)8-3-10-24(14-20)12-17-13-27-18(23-17)15-4-6-16(21)7-5-15/h4-7,13H,3,8-12,14H2,1-2H3,(H,22,25).
What are the key properties of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide has a molecular weight of 407.97 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 46943082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).