N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide

C12H22ClN3O3S — CID 63872554

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
SMILESCC1CN(CC(=O)NC2CS(=O)(=O)CC2Cl)CC(C)N1
InChIInChI=1S/C12H22ClN3O3S/c1-8-3-16(4-9(2)14-8)5-12(17)15-11-7-20(18,19)6-10(11)13/h8-11,14H,3-7H2,1-2H3,(H,15,17)
InChIKeyZAQMSTDHVZZSEI-UHFFFAOYSA-N
MW323.85 g/mol
LogP-0.81
Rot. Bonds3

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide (PubChem CID 63872554) has the molecular formula C12H22ClN3O3S and a molecular weight of 323.85 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
PubChem CID63872554
Molecular FormulaC12H22ClN3O3S
Molecular Weight323.85 g/mol
Exact Mass323.11
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
SMILESCC1CN(CC(=O)NC2CS(=O)(=O)CC2Cl)CC(C)N1
InChIInChI=1S/C12H22ClN3O3S/c1-8-3-16(4-9(2)14-8)5-12(17)15-11-7-20(18,19)6-10(11)13/h8-11,14H,3-7H2,1-2H3,(H,15,17)
InChIKeyZAQMSTDHVZZSEI-UHFFFAOYSA-N
XLogP-0.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62370839
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
2-(3,5-dimethylpiperazin-1-yl)-N-methylacetamide
CID 63872002
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725790
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 8591601
2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929144
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-cycloheptyl-2-(3,5-dimethylpiperazin-1-yl)acetamide;hydrochloride
CID 119924112
2-(3,5-dimethylpiperazin-1-yl)-N-ethylacetamide
CID 63873526
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 66260988
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530020

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide (CID 63872554) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide is CC1CN(CC(=O)NC2CS(=O)(=O)CC2Cl)CC(C)N1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide?
The InChIKey is ZAQMSTDHVZZSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O3S/c1-8-3-16(4-9(2)14-8)5-12(17)15-11-7-20(18,19)6-10(11)13/h8-11,14H,3-7H2,1-2H3,(H,15,17).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide has a molecular weight of 323.85 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 63872554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).