2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide

C18H24ClN3O4S — CID 8591601

IUPAC2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3Cl)CC2)cc1
InChIInChI=1S/C18H24ClN3O4S/c1-13(23)14-2-4-15(5-3-14)22-8-6-21(7-9-22)10-18(24)20-17-12-27(25,26)11-16(17)19/h2-5,16-17H,6-12H2,1H3,(H,20,24)/t16-,17-/m1/s1
InChIKeyLWEYSCMRHBRCNW-IAGOWNOFSA-N
MW413.93 g/mol
LogP0.53
Rot. Bonds5

About 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8591601) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8591601
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3Cl)CC2)cc1
InChIInChI=1S/C18H24ClN3O4S/c1-13(23)14-2-4-15(5-3-14)22-8-6-21(7-9-22)10-18(24)20-17-12-27(25,26)11-16(17)19/h2-5,16-17H,6-12H2,1H3,(H,20,24)/t16-,17-/m1/s1
InChIKeyLWEYSCMRHBRCNW-IAGOWNOFSA-N
XLogP0.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530020
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725790
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546679
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11930166
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704033
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587403
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
CID 63872554
1-[4-[4-[(Z)-2-methylbut-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 783727
N-(4-acetylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 1142120
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 2682322
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-cyanophenyl)acetamide
CID 2082981

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide (CID 8591601) is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide is CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3Cl)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is LWEYSCMRHBRCNW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-13(23)14-2-4-15(5-3-14)22-8-6-21(7-9-22)10-18(24)20-17-12-27(25,26)11-16(17)19/h2-5,16-17H,6-12H2,1H3,(H,20,24)/t16-,17-/m1/s1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 413.93 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8591601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).