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

C15H18BrN3S — CID 18356928

IUPAC2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine
SMILESBrc1ccc(C2=NN=C(N3CCCCCC3)SC2)cc1
InChIInChI=1S/C15H18BrN3S/c16-13-7-5-12(6-8-13)14-11-20-15(18-17-14)19-9-3-1-2-4-10-19/h5-8H,1-4,9-11H2
InChIKeyCFCGLUXPOYMSCT-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.13
Rot. Bonds1

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

2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine (PubChem CID 18356928) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine
PubChem CID18356928
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine
SMILESBrc1ccc(C2=NN=C(N3CCCCCC3)SC2)cc1
InChIInChI=1S/C15H18BrN3S/c16-13-7-5-12(6-8-13)14-11-20-15(18-17-14)19-9-3-1-2-4-10-19/h5-8H,1-4,9-11H2
InChIKeyCFCGLUXPOYMSCT-UHFFFAOYSA-N
XLogP4.13
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.13
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)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine?
The IUPAC name of 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine (CID 18356928) is 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine.
What is the SMILES notation for 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine?
The canonical SMILES for 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine is Brc1ccc(C2=NN=C(N3CCCCCC3)SC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine?
The InChIKey is CFCGLUXPOYMSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c16-13-7-5-12(6-8-13)14-11-20-15(18-17-14)19-9-3-1-2-4-10-19/h5-8H,1-4,9-11H2.
What are the key properties of 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine?
2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine has a molecular weight of 352.30 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-(4-bromophenyl)-6H-1,3,4-thiadiazine is sourced from PubChem (CID 18356928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).