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

C22H27N5O4S — CID 147930227

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
SMILESCN(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C22H27N5O4S/c1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18/h3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25)/t15-/m0/s1
InChIKeyIJSKQUUVQRDKHS-HNNXBMFYSA-N
MW457.56 g/mol
LogP1.63
Rot. Bonds5

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone (PubChem CID 147930227) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]methanone
PubChem CID147930227
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
SMILESCN(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C22H27N5O4S/c1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18/h3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25)/t15-/m0/s1
InChIKeyIJSKQUUVQRDKHS-HNNXBMFYSA-N
XLogP1.63
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]methanone (CID 147930227) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]methanone is CN(C)c1cc(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-(dimethylamino)-4-pyridinyl]methanone?
The InChIKey is IJSKQUUVQRDKHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18/h3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25)/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]-[2-(dimethylamino)-4-pyridinyl]methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone has a molecular weight of 457.56 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 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-(dimethylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 147930227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).