3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide

C15H19N3O5S — CID 118737851

IUPAC3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(C)CC2)c(=O)c1=O
InChIInChI=1S/C15H19N3O5S/c1-8-4-6-18(7-5-8)12-11(13(19)14(12)20)17-24(21,22)15-9(2)16-23-10(15)3/h8,17H,4-7H2,1-3H3
InChIKeyZPOGWTAOONLGMW-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.92
Rot. Bonds4

About 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide (PubChem CID 118737851) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide
PubChem CID118737851
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(C)CC2)c(=O)c1=O
InChIInChI=1S/C15H19N3O5S/c1-8-4-6-18(7-5-8)12-11(13(19)14(12)20)17-24(21,22)15-9(2)16-23-10(15)3/h8,17H,4-7H2,1-3H3
InChIKeyZPOGWTAOONLGMW-UHFFFAOYSA-N
XLogP0.92
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide (CID 118737851) is 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(C)CC2)c(=O)c1=O.
What is the InChIKey of 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
The InChIKey is ZPOGWTAOONLGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-8-4-6-18(7-5-8)12-11(13(19)14(12)20)17-24(21,22)15-9(2)16-23-10(15)3/h8,17H,4-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide has a molecular weight of 353.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 118737851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).