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

C21H25N5O4S — CID 149347027

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C21H25N5O4S/c1-23-18-10-15(7-8-24-18)21(27)26-9-3-4-14(11-26)12-30-17-6-2-5-16-13-31(28,29)25-20(22)19(16)17/h2,5-8,10,14H,3-4,9,11-13H2,1H3,(H2,22,25)(H,23,24)/t14-/m0/s1
InChIKeyYFGUKNYZLGGWDM-AWEZNQCLSA-N
MW443.53 g/mol
LogP1.60
Rot. Bonds5

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone (PubChem CID 149347027) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
PubChem CID149347027
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C21H25N5O4S/c1-23-18-10-15(7-8-24-18)21(27)26-9-3-4-14(11-26)12-30-17-6-2-5-16-13-31(28,29)25-20(22)19(16)17/h2,5-8,10,14H,3-4,9,11-13H2,1H3,(H2,22,25)(H,23,24)/t14-/m0/s1
InChIKeyYFGUKNYZLGGWDM-AWEZNQCLSA-N
XLogP1.60
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone with MolForge

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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]-[2-(methylamino)-4-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone (CID 149347027) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone is CNc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The InChIKey is YFGUKNYZLGGWDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-23-18-10-15(7-8-24-18)21(27)26-9-3-4-14(11-26)12-30-17-6-2-5-16-13-31(28,29)25-20(22)19(16)17/h2,5-8,10,14H,3-4,9,11-13H2,1H3,(H2,22,25)(H,23,24)/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]-[2-(methylamino)-4-pyridinyl]methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone has a molecular weight of 443.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[2-(methylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 149347027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).