3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole

C15H17ClFN3OS — CID 43949456

IUPAC3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole
SMILESFc1cccc(Cl)c1COc1nsnc1N1CCCCCC1
InChIInChI=1S/C15H17ClFN3OS/c16-12-6-5-7-13(17)11(12)10-21-15-14(18-22-19-15)20-8-3-1-2-4-9-20/h5-7H,1-4,8-10H2
InChIKeyBLBYCNQKDSVZBG-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.29
Rot. Bonds4

About 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole

3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole (PubChem CID 43949456) has the molecular formula C15H17ClFN3OS and a molecular weight of 341.84 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole
PubChem CID43949456
Molecular FormulaC15H17ClFN3OS
Molecular Weight341.84 g/mol
Exact Mass341.08
IUPAC Name3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole
SMILESFc1cccc(Cl)c1COc1nsnc1N1CCCCCC1
InChIInChI=1S/C15H17ClFN3OS/c16-12-6-5-7-13(17)11(12)10-21-15-14(18-22-19-15)20-8-3-1-2-4-9-20/h5-7H,1-4,8-10H2
InChIKeyBLBYCNQKDSVZBG-UHFFFAOYSA-N
XLogP4.29
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.29
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-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole (CID 43949456) is 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole is Fc1cccc(Cl)c1COc1nsnc1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole?
The InChIKey is BLBYCNQKDSVZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3OS/c16-12-6-5-7-13(17)11(12)10-21-15-14(18-22-19-15)20-8-3-1-2-4-9-20/h5-7H,1-4,8-10H2.
What are the key properties of 3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole has a molecular weight of 341.84 g/mol, XLogP of 4.29, 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-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 43949456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).