N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide

C14H24N2O4S — CID 108942360

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide
SMILESCCN(C(=O)CC(=O)N1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N2O4S/c1-2-16(12-6-9-21(19,20)11-12)14(18)10-13(17)15-7-4-3-5-8-15/h12H,2-11H2,1H3
InChIKeyNLDIVRPJXVSYES-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.42
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide (PubChem CID 108942360) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide
PubChem CID108942360
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide
SMILESCCN(C(=O)CC(=O)N1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N2O4S/c1-2-16(12-6-9-21(19,20)11-12)14(18)10-13(17)15-7-4-3-5-8-15/h12H,2-11H2,1H3
InChIKeyNLDIVRPJXVSYES-UHFFFAOYSA-N
XLogP0.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide (CID 108942360) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide is CCN(C(=O)CC(=O)N1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide?
The InChIKey is NLDIVRPJXVSYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-2-16(12-6-9-21(19,20)11-12)14(18)10-13(17)15-7-4-3-5-8-15/h12H,2-11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide has a molecular weight of 316.42 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 108942360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).