[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C21H22N2O4S — CID 9381093

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)CC1
InChIInChI=1S/C21H22N2O4S/c22-21(26)16-10-12-23(13-11-16)19(24)14-27-20(25)9-7-17-6-8-18(28-17)15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H2,22,26)/b9-7+
InChIKeyIINBNNYNEMTOQB-VQHVLOKHSA-N
MW398.48 g/mol
LogP2.70
Rot. Bonds6

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 9381093) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID9381093
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)CC1
InChIInChI=1S/C21H22N2O4S/c22-21(26)16-10-12-23(13-11-16)19(24)14-27-20(25)9-7-17-6-8-18(28-17)15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H2,22,26)/b9-7+
InChIKeyIINBNNYNEMTOQB-VQHVLOKHSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650190
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 55479076
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022379
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021416
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 30505162
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852426
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515949
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867862
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 46827562
N-phenyl-1-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 26462653
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 9381093) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is NC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)CC1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is IINBNNYNEMTOQB-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H22N2O4S/c22-21(26)16-10-12-23(13-11-16)19(24)14-27-20(25)9-7-17-6-8-18(28-17)15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H2,22,26)/b9-7+.
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-(4-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 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 9381093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).