ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate

C21H23N3O4S — CID 997455

IUPACethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O4S/c1-2-28-21(27)24-12-10-23(11-13-24)20(26)18(15-17-9-6-14-29-17)22-19(25)16-7-4-3-5-8-16/h3-9,14-15H,2,10-13H2,1H3,(H,22,25)
InChIKeyMVYHBGFAERKLRE-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.82
Rot. Bonds5

About ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate

ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate (PubChem CID 997455) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate
PubChem CID997455
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Nameethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O4S/c1-2-28-21(27)24-12-10-23(11-13-24)20(26)18(15-17-9-6-14-29-17)22-19(25)16-7-4-3-5-8-16/h3-9,14-15H,2,10-13H2,1H3,(H,22,25)
InChIKeyMVYHBGFAERKLRE-UHFFFAOYSA-N
XLogP2.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.82
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

N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
N-[(Z)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7918742
N-[(Z)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6537272
N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 1100441
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7386626
ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 92912902
N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3120736
4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7005428
N-(3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl)thiophene-2-carboxamide
CID 2909276
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate (CID 997455) is ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate?
The InChIKey is MVYHBGFAERKLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-28-21(27)24-12-10-23(11-13-24)20(26)18(15-17-9-6-14-29-17)22-19(25)16-7-4-3-5-8-16/h3-9,14-15H,2,10-13H2,1H3,(H,22,25).
What are the key properties of ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate?
ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate is sourced from PubChem (CID 997455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).