5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole

C15H18ClFN4S — CID 51075593

IUPAC5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
SMILESFc1ccc(CN2CCCN(Cc3nnsc3Cl)CC2)cc1
InChIInChI=1S/C15H18ClFN4S/c16-15-14(18-19-22-15)11-21-7-1-6-20(8-9-21)10-12-2-4-13(17)5-3-12/h2-5H,1,6-11H2
InChIKeyPIEJCMLHSFEUQY-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.04
Rot. Bonds4

About 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole

5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole (PubChem CID 51075593) has the molecular formula C15H18ClFN4S and a molecular weight of 340.86 g/mol. Its IUPAC name is 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
PubChem CID51075593
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
SMILESFc1ccc(CN2CCCN(Cc3nnsc3Cl)CC2)cc1
InChIInChI=1S/C15H18ClFN4S/c16-15-14(18-19-22-15)11-21-7-1-6-20(8-9-21)10-12-2-4-13(17)5-3-12/h2-5H,1,6-11H2
InChIKeyPIEJCMLHSFEUQY-UHFFFAOYSA-N
XLogP3.04
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole 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 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole (CID 51075593) is 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole is Fc1ccc(CN2CCCN(Cc3nnsc3Cl)CC2)cc1.
What is the InChIKey of 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
The InChIKey is PIEJCMLHSFEUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c16-15-14(18-19-22-15)11-21-7-1-6-20(8-9-21)10-12-2-4-13(17)5-3-12/h2-5H,1,6-11H2.
What are the key properties of 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?
5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole has a molecular weight of 340.86 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole is sourced from PubChem (CID 51075593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).