3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole

C15H18FN3OS — CID 43949465

IUPAC3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole
SMILESFc1ccccc1COc1nsnc1N1CCCCCC1
InChIInChI=1S/C15H18FN3OS/c16-13-8-4-3-7-12(13)11-20-15-14(17-21-18-15)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyDDBYHUZEYSOTML-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.64
Rot. Bonds4

About 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole

3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole (PubChem CID 43949465) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole
PubChem CID43949465
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole
SMILESFc1ccccc1COc1nsnc1N1CCCCCC1
InChIInChI=1S/C15H18FN3OS/c16-13-8-4-3-7-12(13)11-20-15-14(17-21-18-15)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyDDBYHUZEYSOTML-UHFFFAOYSA-N
XLogP3.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole (CID 43949465) is 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole is Fc1ccccc1COc1nsnc1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole?
The InChIKey is DDBYHUZEYSOTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c16-13-8-4-3-7-12(13)11-20-15-14(17-21-18-15)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-11H2.
What are the key properties of 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole has a molecular weight of 307.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 43949465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).