N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C20H23N3O2S — CID 9451688

IUPACN-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C)Cc1ccccc1CNC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C20H23N3O2S/c1-23(2)13-15-8-4-3-7-14(15)12-21-19(24)11-18-20(25)22-16-9-5-6-10-17(16)26-18/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyKUTKPEVRKVFEFE-SFHVURJKSA-N
MW369.49 g/mol
LogP2.87
Rot. Bonds6

About N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 9451688) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID9451688
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C)Cc1ccccc1CNC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C20H23N3O2S/c1-23(2)13-15-8-4-3-7-14(15)12-21-19(24)11-18-20(25)22-16-9-5-6-10-17(16)26-18/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyKUTKPEVRKVFEFE-SFHVURJKSA-N
XLogP2.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40591425
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9304215
N,N-dimethyl-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 94798573
N-[2-(2-methylphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41013278
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 46087517
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747
N-[3-(N-methylanilino)propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27753834
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 9451688) is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is CN(C)Cc1ccccc1CNC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is KUTKPEVRKVFEFE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-23(2)13-15-8-4-3-7-14(15)12-21-19(24)11-18-20(25)22-16-9-5-6-10-17(16)26-18/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 9451688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).