5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine

C13H15BrN2OS — CID 63712462

IUPAC5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCC3CCOCC3)nc2c1
InChIInChI=1S/C13H15BrN2OS/c14-10-1-2-12-11(7-10)16-13(18-12)15-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIVFPYBCKSOFATA-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.90
Rot. Bonds3

About 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine

5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 63712462) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID63712462
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCC3CCOCC3)nc2c1
InChIInChI=1S/C13H15BrN2OS/c14-10-1-2-12-11(7-10)16-13(18-12)15-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIVFPYBCKSOFATA-UHFFFAOYSA-N
XLogP3.90
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine (CID 63712462) is 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine is Brc1ccc2sc(NCC3CCOCC3)nc2c1.
What is the InChIKey of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is IVFPYBCKSOFATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-10-1-2-12-11(7-10)16-13(18-12)15-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16).
What are the key properties of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 327.25 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 63712462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).