N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide

C13H24ClN3O3S — CID 63250066

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
SMILESCNCC1CCCCN1CC(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C13H24ClN3O3S/c1-15-6-10-4-2-3-5-17(10)7-13(18)16-12-9-21(19,20)8-11(12)14/h10-12,15H,2-9H2,1H3,(H,16,18)
InChIKeyZVLFETMRQJMMAG-UHFFFAOYSA-N
MW337.87 g/mol
LogP-0.42
Rot. Bonds5

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide (PubChem CID 63250066) has the molecular formula C13H24ClN3O3S and a molecular weight of 337.87 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
PubChem CID63250066
Molecular FormulaC13H24ClN3O3S
Molecular Weight337.87 g/mol
Exact Mass337.12
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
SMILESCNCC1CCCCN1CC(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C13H24ClN3O3S/c1-15-6-10-4-2-3-5-17(10)7-13(18)16-12-9-21(19,20)8-11(12)14/h10-12,15H,2-9H2,1H3,(H,16,18)
InChIKeyZVLFETMRQJMMAG-UHFFFAOYSA-N
XLogP-0.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 5-0.42
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-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 66260988
methyl N-[2-[2-(methylaminomethyl)piperidin-1-yl]acetyl]carbamate
CID 63250167
2-[2-(methylaminomethyl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 63249944
2-[2-(methylaminomethyl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 63250032
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
CID 63872554
N-cyclopropyl-N-ethyl-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63250442
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490485
2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 130635124
propan-2-yl 2-[2-(methylaminomethyl)piperidin-1-yl]acetate
CID 63249964
2-[2-(methylaminomethyl)piperidin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 63249850
N-benzyl-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63249994

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide (CID 63250066) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide is CNCC1CCCCN1CC(=O)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide?
The InChIKey is ZVLFETMRQJMMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3O3S/c1-15-6-10-4-2-3-5-17(10)7-13(18)16-12-9-21(19,20)8-11(12)14/h10-12,15H,2-9H2,1H3,(H,16,18).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide has a molecular weight of 337.87 g/mol, XLogP of -0.42, 5 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-[2-(methylaminomethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 63250066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).