[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C22H25NO4S — CID 2391512

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO4S/c24-19(20-7-4-14-28-20)8-9-22(26)27-16-21(25)23-12-10-18(11-13-23)15-17-5-2-1-3-6-17/h1-7,14,18H,8-13,15-16H2
InChIKeyJZJGYWLESMBDLR-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.74
Rot. Bonds8

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2391512) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2391512
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO4S/c24-19(20-7-4-14-28-20)8-9-22(26)27-16-21(25)23-12-10-18(11-13-23)15-17-5-2-1-3-6-17/h1-7,14,18H,8-13,15-16H2
InChIKeyJZJGYWLESMBDLR-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

methyl 1-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]piperidine-4-carboxylate
CID 55318575
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523991
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
CID 3933058
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 2362965
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 5078651
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 5019550
2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8543374
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2391512) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JZJGYWLESMBDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-19(20-7-4-14-28-20)8-9-22(26)27-16-21(25)23-12-10-18(11-13-23)15-17-5-2-1-3-6-17/h1-7,14,18H,8-13,15-16H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 399.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2391512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).