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

C86H96FN13O16S4 — CID 158894963

IUPAC[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccccc1C(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3ccccc3F)c21
InChIInChI=1S/2C22H25N3O4S.C21H22FN3O4S.C21H24N4O4S/c1-15-6-2-3-9-18(15)22(26)25-11-5-7-16(12-25)13-29-19-10-4-8-17-14-30(27,28)24-21(23)20(17)19;1-15-7-2-3-10-18(15)22(26)25-12-5-4-9-17(25)13-29-19-11-6-8-16-14-30(27,28)24-21(23)20(16)19;22-17-9-2-1-8-16(17)21(26)25-11-4-3-7-15(25)12-29-18-10-5-6-14-13-30(27,28)24-20(23)19(14)18;1-14-10-16(7-8-23-14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-17-13-30(27,28)24-20(22)19(17)18/h2-4,6,8-10,16H,5,7,11-14H2,1H3,(H2,23,24);2-3,6-8,10-11,17H,4-5,9,12-14H2,1H3,(H2,23,24);1-2,5-6,8-10,15H,3-4,7,11-13H2,(H2,23,24);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24)/t16-;17-;2*15-/m0110/s1
InChIKeyJESJHWCSJQPYBM-MLSCHMHTSA-N
MW1715.05 g/mol
LogP9.41
Rot. Bonds16

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

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 158894963) has the molecular formula C86H96FN13O16S4 and a molecular weight of 1715.05 g/mol. Its IUPAC name is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
PubChem CID158894963
Molecular FormulaC86H96FN13O16S4
Molecular Weight1715.05 g/mol
Exact Mass1713.60
IUPAC Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccccc1C(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3ccccc3F)c21
InChIInChI=1S/2C22H25N3O4S.C21H22FN3O4S.C21H24N4O4S/c1-15-6-2-3-9-18(15)22(26)25-11-5-7-16(12-25)13-29-19-10-4-8-17-14-30(27,28)24-21(23)20(17)19;1-15-7-2-3-10-18(15)22(26)25-12-5-4-9-17(25)13-29-19-11-6-8-16-14-30(27,28)24-21(23)20(16)19;22-17-9-2-1-8-16(17)21(26)25-11-4-3-7-15(25)12-29-18-10-5-6-14-13-30(27,28)24-20(23)19(14)18;1-14-10-16(7-8-23-14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-17-13-30(27,28)24-20(22)19(17)18/h2-4,6,8-10,16H,5,7,11-14H2,1H3,(H2,23,24);2-3,6-8,10-11,17H,4-5,9,12-14H2,1H3,(H2,23,24);1-2,5-6,8-10,15H,3-4,7,11-13H2,(H2,23,24);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24)/t16-;17-;2*15-/m0110/s1
InChIKeyJESJHWCSJQPYBM-MLSCHMHTSA-N
XLogP9.41
TPSA421.13 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.05
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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

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Related Compounds

[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 148250976
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 148487785
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone
CID 148888889
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
CID 148932275
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(4-fluorophenyl)pyridine-4-carboxamide
CID 157551225
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-fluorophenyl)pyridine-4-carboxamide
CID 157775209
1-[4-(Tert-butylsulfonylmethyl)-2,5-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(3,5-dimethylcyclohexyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[3-ethoxy-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[3-ethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
CID 160778448
[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone
CID 146881783
[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 146895218
[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone
CID 147138756
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
CID 147432854
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone
CID 147444966

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 158894963) is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccccc1C(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3ccccc3F)c21.
What is the InChIKey of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is JESJHWCSJQPYBM-MLSCHMHTSA-N. The full InChI is InChI=1S/2C22H25N3O4S.C21H22FN3O4S.C21H24N4O4S/c1-15-6-2-3-9-18(15)22(26)25-11-5-7-16(12-25)13-29-19-10-4-8-17-14-30(27,28)24-21(23)20(17)19;1-15-7-2-3-10-18(15)22(26)25-12-5-4-9-17(25)13-29-19-11-6-8-16-14-30(27,28)24-21(23)20(16)19;22-17-9-2-1-8-16(17)21(26)25-11-4-3-7-15(25)12-29-18-10-5-6-14-13-30(27,28)24-20(23)19(14)18;1-14-10-16(7-8-23-14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-17-13-30(27,28)24-20(22)19(17)18/h2-4,6,8-10,16H,5,7,11-14H2,1H3,(H2,23,24);2-3,6-8,10-11,17H,4-5,9,12-14H2,1H3,(H2,23,24);1-2,5-6,8-10,15H,3-4,7,11-13H2,(H2,23,24);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24)/t16-;17-;2*15-/m0110/s1.
What are the key properties of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 1715.05 g/mol, XLogP of 9.41, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 158894963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).