3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one

C17H23N3O3S — CID 119103152

IUPAC3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1
InChIInChI=1S/C17H23N3O3S/c1-13(2)12-17(21)19-10-8-14(9-11-19)20-16-7-5-4-6-15(16)18(3)24(20,22)23/h4-7,12,14H,8-11H2,1-3H3
InChIKeyLVMBYLKGNBJMTE-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.14
Rot. Bonds2

About 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one

3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one (PubChem CID 119103152) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one
PubChem CID119103152
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1
InChIInChI=1S/C17H23N3O3S/c1-13(2)12-17(21)19-10-8-14(9-11-19)20-16-7-5-4-6-15(16)18(3)24(20,22)23/h4-7,12,14H,8-11H2,1-3H3
InChIKeyLVMBYLKGNBJMTE-UHFFFAOYSA-N
XLogP2.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one (CID 119103152) is 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1.
What is the InChIKey of 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is LVMBYLKGNBJMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(2)12-17(21)19-10-8-14(9-11-19)20-16-7-5-4-6-15(16)18(3)24(20,22)23/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one?
3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 349.46 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 119103152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).