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

C17H24ClN3O3S — CID 113109681

IUPAC4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN3O3S/c18-15-3-1-14(2-4-15)5-7-20-8-10-21(11-9-20)17(22)19-16-6-12-25(23,24)13-16/h1-4,16H,5-13H2,(H,19,22)
InChIKeyIWNTVDXOLUXQIX-UHFFFAOYSA-N
MW385.92 g/mol
LogP1.40
Rot. Bonds4

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

4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (PubChem CID 113109681) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
PubChem CID113109681
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN3O3S/c18-15-3-1-14(2-4-15)5-7-20-8-10-21(11-9-20)17(22)19-16-6-12-25(23,24)13-16/h1-4,16H,5-13H2,(H,19,22)
InChIKeyIWNTVDXOLUXQIX-UHFFFAOYSA-N
XLogP1.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109683
N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 51083433
4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109711
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
N-(1,1-dioxothiolan-3-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 110706168
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 113074560
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (CID 113109681) is 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CCN(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The InChIKey is IWNTVDXOLUXQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c18-15-3-1-14(2-4-15)5-7-20-8-10-21(11-9-20)17(22)19-16-6-12-25(23,24)13-16/h1-4,16H,5-13H2,(H,19,22).
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 113109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).