[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C21H22N2O4S — CID 8650190

IUPAC[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C21H22N2O4S/c22-21(26)17-8-4-5-13-23(17)19(24)14-27-20(25)12-10-16-9-11-18(28-16)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13-14H2,(H2,22,26)/b12-10+/t17-/m0/s1
InChIKeyLXGFFFVJWAAMCA-JICACKBISA-N
MW398.48 g/mol
LogP2.84
Rot. Bonds6

About [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 8650190) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID8650190
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C21H22N2O4S/c22-21(26)17-8-4-5-13-23(17)19(24)14-27-20(25)12-10-16-9-11-18(28-16)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13-14H2,(H2,22,26)/b12-10+/t17-/m0/s1
InChIKeyLXGFFFVJWAAMCA-JICACKBISA-N
XLogP2.84
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 44316679
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 8217250
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 8217251
ethyl 4-[[2-[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34313636
[2-Oxo-2-(3-oxopiperazin-1-yl)ethyl] 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 71898587
Ethyl 4-[[2-[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 72067759
[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 75362385
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2365366
[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3968351
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8159945
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8159947
methyl (2R)-3-phenyl-2-[[2-[(E)-3-thiophen-3-ylprop-2-enoyl]oxyacetyl]amino]propanoate
CID 8160280

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 8650190) is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1.
What is the InChIKey of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is LXGFFFVJWAAMCA-JICACKBISA-N. The full InChI is InChI=1S/C21H22N2O4S/c22-21(26)17-8-4-5-13-23(17)19(24)14-27-20(25)12-10-16-9-11-18(28-16)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13-14H2,(H2,22,26)/b12-10+/t17-/m0/s1.
What are the key properties of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 398.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8650190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).