N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

C13H25N2O3S+ — CID 8557810

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H24N2O3S/c1-11-3-6-15(7-4-11)9-12(16)14-13(2)5-8-19(17,18)10-13/h11H,3-10H2,1-2H3,(H,14,16)/p+1/t13-/m0/s1
InChIKeyPSKMFUQCYAJAFM-ZDUSSCGKSA-O
MW289.42 g/mol
LogP-1.01
Rot. Bonds3

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (PubChem CID 8557810) has the molecular formula C13H25N2O3S+ and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
PubChem CID8557810
Molecular FormulaC13H25N2O3S+
Molecular Weight289.42 g/mol
Exact Mass289.16
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H24N2O3S/c1-11-3-6-15(7-4-11)9-12(16)14-13(2)5-8-19(17,18)10-13/h11H,3-10H2,1-2H3,(H,14,16)/p+1/t13-/m0/s1
InChIKeyPSKMFUQCYAJAFM-ZDUSSCGKSA-O
XLogP-1.01
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (CID 8557810) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is CC1CC[NH+](CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is PSKMFUQCYAJAFM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C13H24N2O3S/c1-11-3-6-15(7-4-11)9-12(16)14-13(2)5-8-19(17,18)10-13/h11H,3-10H2,1-2H3,(H,14,16)/p+1/t13-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 289.42 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8557810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).