(5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C26H26N4O4S — CID 86290587

IUPAC(5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccnc(-c2cccc(CNCC[C@@H]3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)c2)c1
InChIInChI=1S/C26H26N4O4S/c1-33-20-8-10-28-22(13-20)18-4-2-3-17(11-18)14-27-9-7-21-15-30(26(32)34-21)19-5-6-24-23(12-19)29-25(31)16-35-24/h2-6,8,10-13,21,27H,7,9,14-16H2,1H3,(H,29,31)/t21-/m1/s1
InChIKeyKMFLSVYXZRTXDK-OAQYLSRUSA-N
MW490.59 g/mol
LogP4.31
Rot. Bonds8

About (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 86290587) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
PubChem CID86290587
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name(5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccnc(-c2cccc(CNCC[C@@H]3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)c2)c1
InChIInChI=1S/C26H26N4O4S/c1-33-20-8-10-28-22(13-20)18-4-2-3-17(11-18)14-27-9-7-21-15-30(26(32)34-21)19-5-6-24-23(12-19)29-25(31)16-35-24/h2-6,8,10-13,21,27H,7,9,14-16H2,1H3,(H,29,31)/t21-/m1/s1
InChIKeyKMFLSVYXZRTXDK-OAQYLSRUSA-N
XLogP4.31
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-5-[2-[[3-(4-methoxyphenyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 86290510
(5R)-5-[2-[[3-(6-methoxypyrazin-2-yl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 86290670
4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile
CID 136954899
(5S)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-propyl-1,3-oxazolidin-2-one
CID 123625224
(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66737576
5-[[[1-(6-methoxyquinolin-4-yl)pyrrolidin-3-yl]amino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954550
2-amino-5-methoxy-N-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide
CID 86723069
(5R)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-[[(3S)-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methylamino]ethyl]-1,3-oxazolidin-2-one
CID 67350329
3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one
CID 67308495
(5S)-5-[3-[(7-fluoro-2-methoxyquinoxalin-6-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 45279181
(5S)-5-[2-[[(9S)-2-methoxy-8,9-dihydrofuro[2,3-c][1,5]naphthyridin-9-yl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 71111314
2-amino-6-methoxy-N-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide
CID 86723068

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 86290587) is (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is COc1ccnc(-c2cccc(CNCC[C@@H]3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)c2)c1.
What is the InChIKey of (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is KMFLSVYXZRTXDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-33-20-8-10-28-22(13-20)18-4-2-3-17(11-18)14-27-9-7-21-15-30(26(32)34-21)19-5-6-24-23(12-19)29-25(31)16-35-24/h2-6,8,10-13,21,27H,7,9,14-16H2,1H3,(H,29,31)/t21-/m1/s1.
What are the key properties of (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
(5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 490.59 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 86290587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).