[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone

C20H22N4O4S — CID 147874042

IUPAC[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OCC3CCCN(C(=O)c4ccncc4)C3)c21
InChIInChI=1S/C20H22N4O4S/c21-19-18-16(13-29(26,27)23-19)4-1-5-17(18)28-12-14-3-2-10-24(11-14)20(25)15-6-8-22-9-7-15/h1,4-9,14H,2-3,10-13H2,(H2,21,23)
InChIKeyHZDYFPOWCFGNSM-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.56
Rot. Bonds4

About [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone

[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 147874042) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID147874042
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OCC3CCCN(C(=O)c4ccncc4)C3)c21
InChIInChI=1S/C20H22N4O4S/c21-19-18-16(13-29(26,27)23-19)4-1-5-17(18)28-12-14-3-2-10-24(11-14)20(25)15-6-8-22-9-7-15/h1,4-9,14H,2-3,10-13H2,(H2,21,23)
InChIKeyHZDYFPOWCFGNSM-UHFFFAOYSA-N
XLogP1.56
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone (CID 147874042) is [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone is NC1=NS(=O)(=O)Cc2cccc(OCC3CCCN(C(=O)c4ccncc4)C3)c21.
What is the InChIKey of [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is HZDYFPOWCFGNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c21-19-18-16(13-29(26,27)23-19)4-1-5-17(18)28-12-14-3-2-10-24(11-14)20(25)15-6-8-22-9-7-15/h1,4-9,14H,2-3,10-13H2,(H2,21,23).
What are the key properties of [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone?
[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 414.49 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 147874042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).