1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine

C12H10BrN3OS — CID 116868337

IUPAC1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccc3ncoc3c2)sc1Br
InChIInChI=1S/C12H10BrN3OS/c1-14-5-9-11(13)18-12(16-9)7-2-3-8-10(4-7)17-6-15-8/h2-4,6,14H,5H2,1H3
InChIKeyUZEJOJATIYZCPK-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.43
Rot. Bonds3

About 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine

1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine (PubChem CID 116868337) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine
PubChem CID116868337
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccc3ncoc3c2)sc1Br
InChIInChI=1S/C12H10BrN3OS/c1-14-5-9-11(13)18-12(16-9)7-2-3-8-10(4-7)17-6-15-8/h2-4,6,14H,5H2,1H3
InChIKeyUZEJOJATIYZCPK-UHFFFAOYSA-N
XLogP3.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine 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 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine (CID 116868337) is 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine is CNCc1nc(-c2ccc3ncoc3c2)sc1Br.
What is the InChIKey of 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine?
The InChIKey is UZEJOJATIYZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c1-14-5-9-11(13)18-12(16-9)7-2-3-8-10(4-7)17-6-15-8/h2-4,6,14H,5H2,1H3.
What are the key properties of 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine?
1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine has a molecular weight of 324.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 116868337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).