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

C20H22N4O4S — CID 157072607

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21
InChIInChI=1S/C20H22N4O4S/c21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16/h1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t14-/m0/s1
InChIKeyVYAUVEFRFRLLJY-AWEZNQCLSA-N
MW414.49 g/mol
LogP1.56
Rot. Bonds4

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 157072607) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID157072607
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21
InChIInChI=1S/C20H22N4O4S/c21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16/h1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t14-/m0/s1
InChIKeyVYAUVEFRFRLLJY-AWEZNQCLSA-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 [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)picolinamide
CID 11211122
N-[(4R)-5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 117960375
N-[(4R)-3'-amino-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 122535397
US9580396, Example 2o
CID 76287628
US9580396, Example 2t
CID 76287775
US10238743, Example 18
CID 121264073
US10238743, Example 7
CID 121264094
US10238743, Example 14
CID 121264096
US9580396, Example 2k
CID 76287194
US9580396, Example 1b
CID 76287196
US10238743, Example 10
CID 121264054
US10238743, Example 2
CID 121264117

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 157072607) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is VYAUVEFRFRLLJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O4S/c21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16/h1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t14-/m0/s1.
What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-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 [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 157072607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).