N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide

C20H29N3O3S — CID 108989782

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
SMILESCCN(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29N3O3S/c1-2-23(19-10-16-27(25,26)17-19)20(24)22-14-12-21(13-15-22)11-6-9-18-7-4-3-5-8-18/h3-9,19H,2,10-17H2,1H3/b9-6+
InChIKeyBHCSBQGXWFAMCJ-RMKNXTFCSA-N
MW391.54 g/mol
LogP1.95
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide (PubChem CID 108989782) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
PubChem CID108989782
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
SMILESCCN(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29N3O3S/c1-2-23(19-10-16-27(25,26)17-19)20(24)22-14-12-21(13-15-22)11-6-9-18-7-4-3-5-8-18/h3-9,19H,2,10-17H2,1H3/b9-6+
InChIKeyBHCSBQGXWFAMCJ-RMKNXTFCSA-N
XLogP1.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 95711190
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108989785
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108989783
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N,N-dipropylacetamide
CID 108986117
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 50753293
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-1-[(E)-3-phenylprop-2-enyl]urea
CID 42387355
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]propane-1-sulfonamide
CID 112994586

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide (CID 108989782) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide is CCN(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide?
The InChIKey is BHCSBQGXWFAMCJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-2-23(19-10-16-27(25,26)17-19)20(24)22-14-12-21(13-15-22)11-6-9-18-7-4-3-5-8-18/h3-9,19H,2,10-17H2,1H3/b9-6+.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide is sourced from PubChem (CID 108989782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).