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

C15H17BrN2OS — CID 63829914

IUPAC8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCCc1cscn1
InChIInChI=1S/C15H17BrN2OS/c16-11-3-4-13-14(2-1-7-19-15(13)8-11)17-6-5-12-9-20-10-18-12/h3-4,8-10,14,17H,1-2,5-7H2
InChIKeyLDYVGFSLXGQUQX-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.95
Rot. Bonds4

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

8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 63829914) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID63829914
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCCc1cscn1
InChIInChI=1S/C15H17BrN2OS/c16-11-3-4-13-14(2-1-7-19-15(13)8-11)17-6-5-12-9-20-10-18-12/h3-4,8-10,14,17H,1-2,5-7H2
InChIKeyLDYVGFSLXGQUQX-UHFFFAOYSA-N
XLogP3.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763636
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368
8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106392868
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64545660
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103904976
methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
CID 60782385

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 63829914) is 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Brc1ccc2c(c1)OCCCC2NCCc1cscn1.
What is the InChIKey of 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is LDYVGFSLXGQUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c16-11-3-4-13-14(2-1-7-19-15(13)8-11)17-6-5-12-9-20-10-18-12/h3-4,8-10,14,17H,1-2,5-7H2.
What are the key properties of 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 353.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 63829914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).