ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate

C24H27N3O4S — CID 92912902

IUPACethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(SC)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)27-15-13-26(14-16-27)23(29)21(17-18-9-11-20(32-2)12-10-18)25-22(28)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3,(H,25,28)/b21-17-
InChIKeyPKMBJZLRSAVNHS-FXBPSFAMSA-N
MW453.56 g/mol
LogP3.48
Rot. Bonds6

About ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 92912902) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID92912902
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(SC)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)27-15-13-26(14-16-27)23(29)21(17-18-9-11-20(32-2)12-10-18)25-22(28)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3,(H,25,28)/b21-17-
InChIKeyPKMBJZLRSAVNHS-FXBPSFAMSA-N
XLogP3.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.48
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-[(E)-3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337316
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7285143
ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate
CID 997455
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5435556
N-[1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355117
N-[1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1354733
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100669
N-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3090292
N-[3-(4-methylpiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 680553
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
N-[(Z)-3-oxo-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 92912902) is ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(SC)cc2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is PKMBJZLRSAVNHS-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-31-24(30)27-15-13-26(14-16-27)23(29)21(17-18-9-11-20(32-2)12-10-18)25-22(28)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3,(H,25,28)/b21-17-.
What are the key properties of ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-benzamido-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 92912902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).