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

C16H21Cl2N3O3S — CID 8530020

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cccc(Cl)c2)CC1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C16H21Cl2N3O3S/c17-12-2-1-3-13(8-12)21-6-4-20(5-7-21)9-16(22)19-15-11-25(23,24)10-14(15)18/h1-3,8,14-15H,4-7,9-11H2,(H,19,22)/t14-,15+/m0/s1
InChIKeyHLDVYDJVMKUPFG-LSDHHAIUSA-N
MW406.34 g/mol
LogP0.98
Rot. Bonds4

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

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide (PubChem CID 8530020) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
PubChem CID8530020
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cccc(Cl)c2)CC1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C16H21Cl2N3O3S/c17-12-2-1-3-13(8-12)21-6-4-20(5-7-21)9-16(22)19-15-11-25(23,24)10-14(15)18/h1-3,8,14-15H,4-7,9-11H2,(H,19,22)/t14-,15+/m0/s1
InChIKeyHLDVYDJVMKUPFG-LSDHHAIUSA-N
XLogP0.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 8591601
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
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-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptylacetamide
CID 6464509
2-[4-(3-chlorophenyl)piperazin-1-yl]acetohydrazide
CID 12578869
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4238150
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-phenylacetamide
CID 6467969
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
N-(5-chloro-2-fluorophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530050
N-(4-acetamidophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 2685330
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide (CID 8530020) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2cccc(Cl)c2)CC1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide?
The InChIKey is HLDVYDJVMKUPFG-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3S/c17-12-2-1-3-13(8-12)21-6-4-20(5-7-21)9-16(22)19-15-11-25(23,24)10-14(15)18/h1-3,8,14-15H,4-7,9-11H2,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide has a molecular weight of 406.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8530020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).