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

C20H22N4O4S — CID 147874041

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(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)/t14-/m0/s1
InChIKeyHZDYFPOWCFGNSM-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-4-ylmethanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 147874041) 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-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID147874041
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-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(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)/t14-/m0/s1
InChIKeyHZDYFPOWCFGNSM-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

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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-4-ylmethanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone (CID 147874041) is [(3S)-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 [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S)-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(OC[C@H]3CCCN(C(=O)c4ccncc4)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-4-ylmethanone?
The InChIKey is HZDYFPOWCFGNSM-AWEZNQCLSA-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)/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-4-ylmethanone?
[(3S)-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 [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 147874041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).