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

C21H24N4O4S — CID 147836582

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
SMILESCc1cnccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1
InChIInChI=1S/C21H24N4O4S/c1-14-10-23-8-7-17(14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-16-13-30(27,28)24-20(22)19(16)18/h2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24)/t15-/m0/s1
InChIKeyHSDCCISJHOBOCL-HNNXBMFYSA-N
MW428.51 g/mol
LogP1.87
Rot. Bonds4

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone (PubChem CID 147836582) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
PubChem CID147836582
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
SMILESCc1cnccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1
InChIInChI=1S/C21H24N4O4S/c1-14-10-23-8-7-17(14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-16-13-30(27,28)24-20(22)19(16)18/h2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24)/t15-/m0/s1
InChIKeyHSDCCISJHOBOCL-HNNXBMFYSA-N
XLogP1.87
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.87
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]-(3-methyl-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone (CID 147836582) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-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]-(3-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone is Cc1cnccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
The InChIKey is HSDCCISJHOBOCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-10-23-8-7-17(14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-16-13-30(27,28)24-20(22)19(16)18/h2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24)/t15-/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]-(3-methyl-4-pyridinyl)methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone has a molecular weight of 428.51 g/mol, XLogP of 1.87, 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]-(3-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 147836582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).