N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C22H27N3O2S — CID 3395744

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-23(2)14-15-24(16-18-8-4-3-5-9-18)21(26)12-13-25-19-10-6-7-11-20(19)28-17-22(25)27/h3-11H,12-17H2,1-2H3
InChIKeyYVULYCOZXXSBQV-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.11
Rot. Bonds8

About N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 3395744) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID3395744
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-23(2)14-15-24(16-18-8-4-3-5-9-18)21(26)12-13-25-19-10-6-7-11-20(19)28-17-22(25)27/h3-11H,12-17H2,1-2H3
InChIKeyYVULYCOZXXSBQV-UHFFFAOYSA-N
XLogP3.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(3-oxo-1,4-benzothiazin-4-yl)-N-pyridin-2-ylpropanamide
CID 17480870
3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
CID 119232485
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673524
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922703
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 78810663
N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxybutanamide
CID 79200837
4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
CID 9327474
N-[(2-fluorophenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 32757789
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18196008
5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70535026

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 3395744) is N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is CN(C)CCN(Cc1ccccc1)C(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is YVULYCOZXXSBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-23(2)14-15-24(16-18-8-4-3-5-9-18)21(26)12-13-25-19-10-6-7-11-20(19)28-17-22(25)27/h3-11H,12-17H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 397.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 3395744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).