1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C15H20N2O2S — CID 62732356

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1CO)N1CCSc2ccccc21
InChIInChI=1S/C15H20N2O2S/c18-11-12-4-3-7-16(12)10-15(19)17-8-9-20-14-6-2-1-5-13(14)17/h1-2,5-6,12,18H,3-4,7-11H2/t12-/m1/s1
InChIKeyYHUDZTHMAFABOF-GFCCVEGCSA-N
MW292.40 g/mol
LogP1.58
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 62732356) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID62732356
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1CO)N1CCSc2ccccc21
InChIInChI=1S/C15H20N2O2S/c18-11-12-4-3-7-16(12)10-15(19)17-8-9-20-14-6-2-1-5-13(14)17/h1-2,5-6,12,18H,3-4,7-11H2/t12-/m1/s1
InChIKeyYHUDZTHMAFABOF-GFCCVEGCSA-N
XLogP1.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
CID 119916227
1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
CID 78860486
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 78942384
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898182
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56564928
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-piperidin-4-yloxypropan-1-one
CID 63902973
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62013945
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 62732356) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCC[C@@H]1CO)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YHUDZTHMAFABOF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O2S/c18-11-12-4-3-7-16(12)10-15(19)17-8-9-20-14-6-2-1-5-13(14)17/h1-2,5-6,12,18H,3-4,7-11H2/t12-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 292.40 g/mol, XLogP of 1.58, 3 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-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 62732356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).