4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile

C17H21N3O2S — CID 3301594

IUPAC4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile
SMILESN#Cc1ccc(C2SCCC(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C17H21N3O2S/c18-13-14-1-3-15(4-2-14)17-20(16(21)5-12-23-17)7-6-19-8-10-22-11-9-19/h1-4,17H,5-12H2
InChIKeyDPMSAFUZHMEWKA-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.85
Rot. Bonds4

About 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile

4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile (PubChem CID 3301594) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile
PubChem CID3301594
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile
SMILESN#Cc1ccc(C2SCCC(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C17H21N3O2S/c18-13-14-1-3-15(4-2-14)17-20(16(21)5-12-23-17)7-6-19-8-10-22-11-9-19/h1-4,17H,5-12H2
InChIKeyDPMSAFUZHMEWKA-UHFFFAOYSA-N
XLogP1.85
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile?
The IUPAC name of 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile (CID 3301594) is 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile is N#Cc1ccc(C2SCCC(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile?
The InChIKey is DPMSAFUZHMEWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-13-14-1-3-15(4-2-14)17-20(16(21)5-12-23-17)7-6-19-8-10-22-11-9-19/h1-4,17H,5-12H2.
What are the key properties of 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile?
4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile has a molecular weight of 331.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinan-2-yl]benzonitrile is sourced from PubChem (CID 3301594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).