2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine

C17H23N3S — CID 2865629

IUPAC2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine
SMILESCCC1SC(N2CCCCCC2)=NN=C1c1ccccc1
InChIInChI=1S/C17H23N3S/c1-2-15-16(14-10-6-5-7-11-14)18-19-17(21-15)20-12-8-3-4-9-13-20/h5-7,10-11,15H,2-4,8-9,12-13H2,1H3
InChIKeyZCJGPMSGQGJEMM-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.15
Rot. Bonds2

About 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine

2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine (PubChem CID 2865629) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine
PubChem CID2865629
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine
SMILESCCC1SC(N2CCCCCC2)=NN=C1c1ccccc1
InChIInChI=1S/C17H23N3S/c1-2-15-16(14-10-6-5-7-11-14)18-19-17(21-15)20-12-8-3-4-9-13-20/h5-7,10-11,15H,2-4,8-9,12-13H2,1H3
InChIKeyZCJGPMSGQGJEMM-UHFFFAOYSA-N
XLogP4.15
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine?
The IUPAC name of 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine (CID 2865629) is 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine.
What is the SMILES notation for 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine?
The canonical SMILES for 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine is CCC1SC(N2CCCCCC2)=NN=C1c1ccccc1.
What is the InChIKey of 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine?
The InChIKey is ZCJGPMSGQGJEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-15-16(14-10-6-5-7-11-14)18-19-17(21-15)20-12-8-3-4-9-13-20/h5-7,10-11,15H,2-4,8-9,12-13H2,1H3.
What are the key properties of 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine?
2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine has a molecular weight of 301.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazine is sourced from PubChem (CID 2865629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).