N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine

C15H15BrN4S — CID 166341916

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine
SMILESCC(C)(NCc1ccc2nsnc2c1)c1ccc(Br)nc1
InChIInChI=1S/C15H15BrN4S/c1-15(2,11-4-6-14(16)17-9-11)18-8-10-3-5-12-13(7-10)20-21-19-12/h3-7,9,18H,8H2,1-2H3
InChIKeyBUGLKWQXTFCMKJ-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.87
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine (PubChem CID 166341916) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine
PubChem CID166341916
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine
SMILESCC(C)(NCc1ccc2nsnc2c1)c1ccc(Br)nc1
InChIInChI=1S/C15H15BrN4S/c1-15(2,11-4-6-14(16)17-9-11)18-8-10-3-5-12-13(7-10)20-21-19-12/h3-7,9,18H,8H2,1-2H3
InChIKeyBUGLKWQXTFCMKJ-UHFFFAOYSA-N
XLogP3.87
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine (CID 166341916) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine is CC(C)(NCc1ccc2nsnc2c1)c1ccc(Br)nc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine?
The InChIKey is BUGLKWQXTFCMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4S/c1-15(2,11-4-6-14(16)17-9-11)18-8-10-3-5-12-13(7-10)20-21-19-12/h3-7,9,18H,8H2,1-2H3.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine has a molecular weight of 363.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(6-bromo-3-pyridinyl)propan-2-amine is sourced from PubChem (CID 166341916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).