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

C15H18ClN3OS — CID 43949443

IUPAC3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole
SMILESClc1ccccc1COc1nsnc1N1CCCCCC1
InChIInChI=1S/C15H18ClN3OS/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
InChIKeyLBOSJINWRFRMGN-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.15
Rot. Bonds4

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

3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole (PubChem CID 43949443) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole
PubChem CID43949443
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole
SMILESClc1ccccc1COc1nsnc1N1CCCCCC1
InChIInChI=1S/C15H18ClN3OS/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
InChIKeyLBOSJINWRFRMGN-UHFFFAOYSA-N
XLogP4.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.15
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-chlorophenyl)methoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole (CID 43949443) is 3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole is Clc1ccccc1COc1nsnc1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole?
The InChIKey is LBOSJINWRFRMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/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-chlorophenyl)methoxy]-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole has a molecular weight of 323.85 g/mol, XLogP of 4.15, 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-chlorophenyl)methoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 43949443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).