3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile

C19H26N4O2S — CID 86911559

IUPAC3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile
SMILESN#CCCN(CCN1CCOCC1)CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H26N4O2S/c20-6-3-7-22(9-8-21-10-13-25-14-11-21)16-19(24)23-12-15-26-18-5-2-1-4-17(18)23/h1-2,4-5H,3,7-16H2
InChIKeyDBBCQJLPSJAGHU-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.67
Rot. Bonds7

About 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile

3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile (PubChem CID 86911559) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile
PubChem CID86911559
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile
SMILESN#CCCN(CCN1CCOCC1)CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H26N4O2S/c20-6-3-7-22(9-8-21-10-13-25-14-11-21)16-19(24)23-12-15-26-18-5-2-1-4-17(18)23/h1-2,4-5H,3,7-16H2
InChIKeyDBBCQJLPSJAGHU-UHFFFAOYSA-N
XLogP1.67
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile (CID 86911559) is 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile is N#CCCN(CCN1CCOCC1)CC(=O)N1CCSc2ccccc21.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile?
The InChIKey is DBBCQJLPSJAGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c20-6-3-7-22(9-8-21-10-13-25-14-11-21)16-19(24)23-12-15-26-18-5-2-1-4-17(18)23/h1-2,4-5H,3,7-16H2.
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile?
3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile has a molecular weight of 374.51 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]propanenitrile is sourced from PubChem (CID 86911559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).