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

C25H26N4O4S — CID 153218394

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

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone
SMILESCc1cnc2ccccc2c1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1
InChIInChI=1S/C25H26N4O4S/c1-16-12-27-20-9-3-2-8-19(20)22(16)25(30)29-11-5-6-17(13-29)14-33-21-10-4-7-18-15-34(31,32)28-24(26)23(18)21/h2-4,7-10,12,17H,5-6,11,13-15H2,1H3,(H2,26,28)/t17-/m0/s1
InChIKeyWNDXXMACAWJSHW-KRWDZBQOSA-N
MW478.57 g/mol
LogP3.02
Rot. Bonds4

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone (PubChem CID 153218394) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone
PubChem CID153218394
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone
SMILESCc1cnc2ccccc2c1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1
InChIInChI=1S/C25H26N4O4S/c1-16-12-27-20-9-3-2-8-19(20)22(16)25(30)29-11-5-6-17(13-29)14-33-21-10-4-7-18-15-34(31,32)28-24(26)23(18)21/h2-4,7-10,12,17H,5-6,11,13-15H2,1H3,(H2,26,28)/t17-/m0/s1
InChIKeyWNDXXMACAWJSHW-KRWDZBQOSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)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]-(3-methylquinolin-4-yl)methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone (CID 153218394) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)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-methylquinolin-4-yl)methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone is Cc1cnc2ccccc2c1C(=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-methylquinolin-4-yl)methanone?
The InChIKey is WNDXXMACAWJSHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-12-27-20-9-3-2-8-19(20)22(16)25(30)29-11-5-6-17(13-29)14-33-21-10-4-7-18-15-34(31,32)28-24(26)23(18)21/h2-4,7-10,12,17H,5-6,11,13-15H2,1H3,(H2,26,28)/t17-/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-methylquinolin-4-yl)methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone has a molecular weight of 478.57 g/mol, XLogP of 3.02, 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-methylquinolin-4-yl)methanone is sourced from PubChem (CID 153218394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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