N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine

C22H21BrN4S — CID 57168698

IUPACN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine
SMILESCc1cc(Br)cnc1CCCCNc1nsc2cc(-c3ccccn3)ccc12
InChIInChI=1S/C22H21BrN4S/c1-15-12-17(23)14-26-19(15)6-2-5-11-25-22-18-9-8-16(13-21(18)28-27-22)20-7-3-4-10-24-20/h3-4,7-10,12-14H,2,5-6,11H2,1H3,(H,25,27)
InChIKeyZDFBUOXLZGPMOX-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.26
Rot. Bonds7

About N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine

N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine (PubChem CID 57168698) has the molecular formula C22H21BrN4S and a molecular weight of 453.41 g/mol. Its IUPAC name is N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine
PubChem CID57168698
Molecular FormulaC22H21BrN4S
Molecular Weight453.41 g/mol
Exact Mass452.07
IUPAC NameN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine
SMILESCc1cc(Br)cnc1CCCCNc1nsc2cc(-c3ccccn3)ccc12
InChIInChI=1S/C22H21BrN4S/c1-15-12-17(23)14-26-19(15)6-2-5-11-25-22-18-9-8-16(13-21(18)28-27-22)20-7-3-4-10-24-20/h3-4,7-10,12-14H,2,5-6,11H2,1H3,(H,25,27)
InChIKeyZDFBUOXLZGPMOX-UHFFFAOYSA-N
XLogP6.26
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.26
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 N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine?
The IUPAC name of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine (CID 57168698) is N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine is Cc1cc(Br)cnc1CCCCNc1nsc2cc(-c3ccccn3)ccc12.
What is the InChIKey of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine?
The InChIKey is ZDFBUOXLZGPMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4S/c1-15-12-17(23)14-26-19(15)6-2-5-11-25-22-18-9-8-16(13-21(18)28-27-22)20-7-3-4-10-24-20/h3-4,7-10,12-14H,2,5-6,11H2,1H3,(H,25,27).
What are the key properties of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine?
N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine has a molecular weight of 453.41 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-6-pyridin-2-yl-1,2-benzothiazol-3-amine is sourced from PubChem (CID 57168698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).