N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide

C27H30N2O2S — CID 20671856

IUPACN-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide
SMILESCC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H30N2O2S/c1-21(27(30)28-20-23-7-3-2-4-8-23)19-22-11-13-24(14-12-22)31-17-15-29-16-18-32-26-10-6-5-9-25(26)29/h2-14,21H,15-20H2,1H3,(H,28,30)
InChIKeyVWIYGOKEKVNDKS-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.17
Rot. Bonds9

About N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide

N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide (PubChem CID 20671856) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide
PubChem CID20671856
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide
SMILESCC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H30N2O2S/c1-21(27(30)28-20-23-7-3-2-4-8-23)19-22-11-13-24(14-12-22)31-17-15-29-16-18-32-26-10-6-5-9-25(26)29/h2-14,21H,15-20H2,1H3,(H,28,30)
InChIKeyVWIYGOKEKVNDKS-UHFFFAOYSA-N
XLogP5.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
CID 70118087
4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
CID 21036293
methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22593921
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol
CID 68885105
5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22118748
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
CID 56566771
2-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanamide
CID 139909373
[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate
CID 70038415
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3-phenylpropanamide
CID 110353132
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4877804
ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate
CID 139935806
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide?
The IUPAC name of N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide (CID 20671856) is N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide?
The canonical SMILES for N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide is CC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide?
The InChIKey is VWIYGOKEKVNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-21(27(30)28-20-23-7-3-2-4-8-23)19-22-11-13-24(14-12-22)31-17-15-29-16-18-32-26-10-6-5-9-25(26)29/h2-14,21H,15-20H2,1H3,(H,28,30).
What are the key properties of N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide?
N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide has a molecular weight of 446.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide is sourced from PubChem (CID 20671856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).