1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone

C17H24N2O2S — CID 109398068

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCSc2ccccc21)CC1CCCC1O
InChIInChI=1S/C17H24N2O2S/c1-18(11-13-5-4-7-15(13)20)12-17(21)19-9-10-22-16-8-3-2-6-14(16)19/h2-3,6,8,13,15,20H,4-5,7,9-12H2,1H3
InChIKeyXQBJOOJRYRTGDO-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.22
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone (PubChem CID 109398068) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone
PubChem CID109398068
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCSc2ccccc21)CC1CCCC1O
InChIInChI=1S/C17H24N2O2S/c1-18(11-13-5-4-7-15(13)20)12-17(21)19-9-10-22-16-8-3-2-6-14(16)19/h2-3,6,8,13,15,20H,4-5,7,9-12H2,1H3
InChIKeyXQBJOOJRYRTGDO-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
N-[1-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 56565021
(2-aminocyclopentyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 64823254
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898182
2-[(2,4-difluorophenyl)methyl-methylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51112852
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62732356
2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
CID 119916227
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone (CID 109398068) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone is CN(CC(=O)N1CCSc2ccccc21)CC1CCCC1O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
The InChIKey is XQBJOOJRYRTGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-18(11-13-5-4-7-15(13)20)12-17(21)19-9-10-22-16-8-3-2-6-14(16)19/h2-3,6,8,13,15,20H,4-5,7,9-12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone has a molecular weight of 320.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone is sourced from PubChem (CID 109398068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).