(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C25H25N3O3S — CID 66737576

IUPAC(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESO=C1CSc2ccc(N3C[C@H](CCCNCc4cccc5ccccc45)OC3=O)cc2N1
InChIInChI=1S/C25H25N3O3S/c29-24-16-32-23-11-10-19(13-22(23)27-24)28-15-20(31-25(28)30)8-4-12-26-14-18-7-3-6-17-5-1-2-9-21(17)18/h1-3,5-7,9-11,13,20,26H,4,8,12,14-16H2,(H,27,29)/t20-/m0/s1
InChIKeyCKWUGMZXJQENQY-FQEVSTJZSA-N
MW447.56 g/mol
LogP4.78
Rot. Bonds7

About (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 66737576) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
PubChem CID66737576
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESO=C1CSc2ccc(N3C[C@H](CCCNCc4cccc5ccccc45)OC3=O)cc2N1
InChIInChI=1S/C25H25N3O3S/c29-24-16-32-23-11-10-19(13-22(23)27-24)28-15-20(31-25(28)30)8-4-12-26-14-18-7-3-6-17-5-1-2-9-21(17)18/h1-3,5-7,9-11,13,20,26H,4,8,12,14-16H2,(H,27,29)/t20-/m0/s1
InChIKeyCKWUGMZXJQENQY-FQEVSTJZSA-N
XLogP4.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[3-[(4-hydroxynaphthalen-1-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66737478
(5S)-5-[3-[(4-hydroxynaphthalen-1-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66737023
5-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350282
5-(3-aminopropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66736987
(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
3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one
CID 67308495
(5S)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-propyl-1,3-oxazolidin-2-one
CID 123625224
3-[3-[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]-1H-quinazoline-2,4-dione
CID 71255271
(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
2-amino-6-chloro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide
CID 89405764
(5R)-5-[3-[[(2S,3S)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350559
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 (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 66737576) is (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is O=C1CSc2ccc(N3C[C@H](CCCNCc4cccc5ccccc45)OC3=O)cc2N1.
What is the InChIKey of (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is CKWUGMZXJQENQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-24-16-32-23-11-10-19(13-22(23)27-24)28-15-20(31-25(28)30)8-4-12-26-14-18-7-3-6-17-5-1-2-9-21(17)18/h1-3,5-7,9-11,13,20,26H,4,8,12,14-16H2,(H,27,29)/t20-/m0/s1.
What are the key properties of (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 447.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 66737576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).