1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one

C16H23N3O4S — CID 110220071

IUPAC1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C16H23N3O4S/c1-23-11-8-15(20)19-9-6-12(7-10-19)16-17-13-4-2-3-5-14(13)24(21,22)18-16/h2-5,12,16-18H,6-11H2,1H3
InChIKeyIIMGCCHUACWHEC-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.99
Rot. Bonds4

About 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one

1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 110220071) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID110220071
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C16H23N3O4S/c1-23-11-8-15(20)19-9-6-12(7-10-19)16-17-13-4-2-3-5-14(13)24(21,22)18-16/h2-5,12,16-18H,6-11H2,1H3
InChIKeyIIMGCCHUACWHEC-UHFFFAOYSA-N
XLogP0.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one (CID 110220071) is 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is IIMGCCHUACWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-23-11-8-15(20)19-9-6-12(7-10-19)16-17-13-4-2-3-5-14(13)24(21,22)18-16/h2-5,12,16-18H,6-11H2,1H3.
What are the key properties of 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one?
1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 353.44 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 110220071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).