N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine

C13H13BrN2OS — CID 79048051

IUPACN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
SMILESBrc1ccc2c(c1)OCCCC2Nc1nccs1
InChIInChI=1S/C13H13BrN2OS/c14-9-3-4-10-11(16-13-15-5-7-18-13)2-1-6-17-12(10)8-9/h3-5,7-8,11H,1-2,6H2,(H,15,16)
InChIKeyJPDPIYBKUFUIIV-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.23
Rot. Bonds2

About N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine

N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine (PubChem CID 79048051) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
PubChem CID79048051
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC NameN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
SMILESBrc1ccc2c(c1)OCCCC2Nc1nccs1
InChIInChI=1S/C13H13BrN2OS/c14-9-3-4-10-11(16-13-15-5-7-18-13)2-1-6-17-12(10)8-9/h3-5,7-8,11H,1-2,6H2,(H,15,16)
InChIKeyJPDPIYBKUFUIIV-UHFFFAOYSA-N
XLogP4.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine (CID 79048051) is N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine is Brc1ccc2c(c1)OCCCC2Nc1nccs1.
What is the InChIKey of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine?
The InChIKey is JPDPIYBKUFUIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-9-3-4-10-11(16-13-15-5-7-18-13)2-1-6-17-12(10)8-9/h3-5,7-8,11H,1-2,6H2,(H,15,16).
What are the key properties of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine?
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine has a molecular weight of 325.23 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 79048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).