4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide

C17H24ClN3O3S — CID 108989780

IUPAC4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
SMILESCCN(C(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O3S/c1-2-21(16-6-11-25(23,24)13-16)17(22)20-9-7-19(8-10-20)15-5-3-4-14(18)12-15/h3-5,12,16H,2,6-11,13H2,1H3
InChIKeyAWBVGZZJHWDIRM-UHFFFAOYSA-N
MW385.92 g/mol
LogP2.09
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide

4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide (PubChem CID 108989780) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
PubChem CID108989780
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
SMILESCCN(C(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O3S/c1-2-21(16-6-11-25(23,24)13-16)17(22)20-9-7-19(8-10-20)15-5-3-4-14(18)12-15/h3-5,12,16H,2,6-11,13H2,1H3
InChIKeyAWBVGZZJHWDIRM-UHFFFAOYSA-N
XLogP2.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108989785
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108989783
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442782
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 55924358
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108989782

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide (CID 108989780) is 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide is CCN(C(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide?
The InChIKey is AWBVGZZJHWDIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-2-21(16-6-11-25(23,24)13-16)17(22)20-9-7-19(8-10-20)15-5-3-4-14(18)12-15/h3-5,12,16H,2,6-11,13H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide?
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 108989780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).