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

C23H28N4O4S — CID 148933307

IUPAC1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccncc1
InChIInChI=1S/C23H28N4O4S/c1-23(2,18-8-10-25-11-9-18)22(28)27-12-4-5-16(13-27)14-31-19-7-3-6-17-15-32(29,30)26-21(24)20(17)19/h3,6-11,16H,4-5,12-15H2,1-2H3,(H2,24,26)/t16-/m0/s1
InChIKeyPMJFZLMPVLIRFM-INIZCTEOSA-N
MW456.57 g/mol
LogP2.23
Rot. Bonds5

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

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one (PubChem CID 148933307) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one
PubChem CID148933307
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccncc1
InChIInChI=1S/C23H28N4O4S/c1-23(2,18-8-10-25-11-9-18)22(28)27-12-4-5-16(13-27)14-31-19-7-3-6-17-15-32(29,30)26-21(24)20(17)19/h3,6-11,16H,4-5,12-15H2,1-2H3,(H2,24,26)/t16-/m0/s1
InChIKeyPMJFZLMPVLIRFM-INIZCTEOSA-N
XLogP2.23
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one 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 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one (CID 148933307) is 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one is CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccncc1.
What is the InChIKey of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one?
The InChIKey is PMJFZLMPVLIRFM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-23(2,18-8-10-25-11-9-18)22(28)27-12-4-5-16(13-27)14-31-19-7-3-6-17-15-32(29,30)26-21(24)20(17)19/h3,6-11,16H,4-5,12-15H2,1-2H3,(H2,24,26)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one?
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one has a molecular weight of 456.57 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 148933307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).