3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

C19H22BrN5OS — CID 15962358

IUPAC3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCc1cc(Br)cnc1CCCCNC1=NS(=O)N=C1NCc1ccccc1
InChIInChI=1S/C19H22BrN5OS/c1-14-11-16(20)13-22-17(14)9-5-6-10-21-18-19(25-27(26)24-18)23-12-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,21,24)(H,23,25)
InChIKeyRFBXOTKFMLFYHW-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.24
Rot. Bonds7

About 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (PubChem CID 15962358) has the molecular formula C19H22BrN5OS and a molecular weight of 448.39 g/mol. Its IUPAC name is 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
PubChem CID15962358
Molecular FormulaC19H22BrN5OS
Molecular Weight448.39 g/mol
Exact Mass447.07
IUPAC Name3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCc1cc(Br)cnc1CCCCNC1=NS(=O)N=C1NCc1ccccc1
InChIInChI=1S/C19H22BrN5OS/c1-14-11-16(20)13-22-17(14)9-5-6-10-21-18-19(25-27(26)24-18)23-12-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,21,24)(H,23,25)
InChIKeyRFBXOTKFMLFYHW-UHFFFAOYSA-N
XLogP3.24
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (CID 15962358) is 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is Cc1cc(Br)cnc1CCCCNC1=NS(=O)N=C1NCc1ccccc1.
What is the InChIKey of 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is RFBXOTKFMLFYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5OS/c1-14-11-16(20)13-22-17(14)9-5-6-10-21-18-19(25-27(26)24-18)23-12-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,21,24)(H,23,25).
What are the key properties of 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 448.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 15962358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).