6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

C14H18BrN3OS — CID 71300257

IUPAC6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2nc(NCCCN3CCOCC3)sc2c1
InChIInChI=1S/C14H18BrN3OS/c15-11-2-3-12-13(10-11)20-14(17-12)16-4-1-5-18-6-8-19-9-7-18/h2-3,10H,1,4-9H2,(H,16,17)
InChIKeyXEEVLXZBINVGKW-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.19
Rot. Bonds5

About 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 71300257) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine
PubChem CID71300257
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2nc(NCCCN3CCOCC3)sc2c1
InChIInChI=1S/C14H18BrN3OS/c15-11-2-3-12-13(10-11)20-14(17-12)16-4-1-5-18-6-8-19-9-7-18/h2-3,10H,1,4-9H2,(H,16,17)
InChIKeyXEEVLXZBINVGKW-UHFFFAOYSA-N
XLogP3.19
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine (CID 71300257) is 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine is Brc1ccc2nc(NCCCN3CCOCC3)sc2c1.
What is the InChIKey of 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is XEEVLXZBINVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c15-11-2-3-12-13(10-11)20-14(17-12)16-4-1-5-18-6-8-19-9-7-18/h2-3,10H,1,4-9H2,(H,16,17).
What are the key properties of 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine?
6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 356.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71300257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).