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[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone

C25H26N4O4S — CID 153093936

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone
SMILESCc1ccc2nccc(C(=O)N3CCCC[C@@H]3COc3cccc4c3C(N)=NS(=O)(=O)C4)c2c1
InChIInChI=1S/C25H26N4O4S/c1-16-8-9-21-20(13-16)19(10-11-27-21)25(30)29-12-3-2-6-18(29)14-33-22-7-4-5-17-15-34(31,32)28-24(26)23(17)22/h4-5,7-11,13,18H,2-3,6,12,14-15H2,1H3,(H2,26,28)/t18-/m1/s1
InChIKeyVPSMHCHZUDVPEK-GOSISDBHSA-N
MW478.57 g/mol
LogP3.17
Rot. Bonds4

About [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone (PubChem CID 153093936) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone
PubChem CID153093936
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone
SMILESCc1ccc2nccc(C(=O)N3CCCC[C@@H]3COc3cccc4c3C(N)=NS(=O)(=O)C4)c2c1
InChIInChI=1S/C25H26N4O4S/c1-16-8-9-21-20(13-16)19(10-11-27-21)25(30)29-12-3-2-6-18(29)14-33-22-7-4-5-17-15-34(31,32)28-24(26)23(17)22/h4-5,7-11,13,18H,2-3,6,12,14-15H2,1H3,(H2,26,28)/t18-/m1/s1
InChIKeyVPSMHCHZUDVPEK-GOSISDBHSA-N
XLogP3.17
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone with MolForge

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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]-(6-methylquinolin-4-yl)methanone?
The IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone (CID 153093936) is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone?
The canonical SMILES for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone is Cc1ccc2nccc(C(=O)N3CCCC[C@@H]3COc3cccc4c3C(N)=NS(=O)(=O)C4)c2c1.
What is the InChIKey of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone?
The InChIKey is VPSMHCHZUDVPEK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-8-9-21-20(13-16)19(10-11-27-21)25(30)29-12-3-2-6-18(29)14-33-22-7-4-5-17-15-34(31,32)28-24(26)23(17)22/h4-5,7-11,13,18H,2-3,6,12,14-15H2,1H3,(H2,26,28)/t18-/m1/s1.
What are the key properties of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone?
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methylquinolin-4-yl)methanone has a molecular weight of 478.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(6-methylquinolin-4-yl)methanone is sourced from PubChem (CID 153093936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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