benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate

C26H28N2O3S — CID 23600714

IUPACbenzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCc1cccs1
InChIInChI=1S/C26H28N2O3S/c29-24(27-19-23-12-7-17-32-23)18-26(22-10-5-2-6-11-22)13-15-28(16-14-26)25(30)31-20-21-8-3-1-4-9-21/h1-12,17H,13-16,18-20H2,(H,27,29)
InChIKeyWMKQAJJMUGRETG-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.12
Rot. Bonds7

About benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600714) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600714
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Namebenzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCc1cccs1
InChIInChI=1S/C26H28N2O3S/c29-24(27-19-23-12-7-17-32-23)18-26(22-10-5-2-6-11-22)13-15-28(16-14-26)25(30)31-20-21-8-3-1-4-9-21/h1-12,17H,13-16,18-20H2,(H,27,29)
InChIKeyWMKQAJJMUGRETG-UHFFFAOYSA-N
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
CID 142821438
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600706
benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649
benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
CID 110798615
4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid
CID 22240549
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate (CID 23600714) is benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate is O=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCc1cccs1.
What is the InChIKey of benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is WMKQAJJMUGRETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c29-24(27-19-23-12-7-17-32-23)18-26(22-10-5-2-6-11-22)13-15-28(16-14-26)25(30)31-20-21-8-3-1-4-9-21/h1-12,17H,13-16,18-20H2,(H,27,29).
What are the key properties of benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).