methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate

C20H22N2O4S — CID 113008012

IUPACmethyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C20H22N2O4S/c1-26-20(25)15-4-6-16(7-5-15)21-19(24)14-8-10-22(11-9-14)18(23)13-17-3-2-12-27-17/h2-7,12,14H,8-11,13H2,1H3,(H,21,24)
InChIKeyYOCSNLSFPDIZBS-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 113008012) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID113008012
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C20H22N2O4S/c1-26-20(25)15-4-6-16(7-5-15)21-19(24)14-8-10-22(11-9-14)18(23)13-17-3-2-12-27-17/h2-7,12,14H,8-11,13H2,1H3,(H,21,24)
InChIKeyYOCSNLSFPDIZBS-UHFFFAOYSA-N
XLogP2.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008520
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008331
N-(2-cyanophenyl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008709
N-[4-[4-(2-thiophen-2-ylacetyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110802540
1-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113003840
N-cycloheptyl-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113005435
methyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008005
N-(2-methyl-6-propan-2-ylphenyl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113006910
N-[3-(dimethylamino)propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113003575
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109147465
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 80552497
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate (CID 113008012) is methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(C(=O)Cc3cccs3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is YOCSNLSFPDIZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-26-20(25)15-4-6-16(7-5-15)21-19(24)14-8-10-22(11-9-14)18(23)13-17-3-2-12-27-17/h2-7,12,14H,8-11,13H2,1H3,(H,21,24).
What are the key properties of methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 386.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-thiophen-2-ylacetyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 113008012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).