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

C15H18BrN3OS — CID 43949470

IUPAC3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole
SMILESBrc1ccc(COc2nsnc2N2CCCCCC2)cc1
InChIInChI=1S/C15H18BrN3OS/c16-13-7-5-12(6-8-13)11-20-15-14(17-21-18-15)19-9-3-1-2-4-10-19/h5-8H,1-4,9-11H2
InChIKeyWLCWIJHCRPDLAV-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.26
Rot. Bonds4

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

3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole (PubChem CID 43949470) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole
PubChem CID43949470
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole
SMILESBrc1ccc(COc2nsnc2N2CCCCCC2)cc1
InChIInChI=1S/C15H18BrN3OS/c16-13-7-5-12(6-8-13)11-20-15-14(17-21-18-15)19-9-3-1-2-4-10-19/h5-8H,1-4,9-11H2
InChIKeyWLCWIJHCRPDLAV-UHFFFAOYSA-N
XLogP4.26
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Azepan-1-yl)-4-[(4-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949442
3-(Azepan-1-yl)-4-[(2-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949465
3-(Azepan-1-yl)-4-[(3-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949468
3-[(4-Fluorophenyl)methoxy]-4-piperidin-1-yl-1,2,5-thiadiazole
CID 43949506
3-[(2-Fluorophenyl)methoxy]-4-piperidin-1-yl-1,2,5-thiadiazole
CID 43949529
3-[(3-Fluorophenyl)methoxy]-4-piperidin-1-yl-1,2,5-thiadiazole
CID 43949532
3-[(4-Fluorophenyl)methoxy]-4-(4-methylpiperidin-1-yl)-1,2,5-thiadiazole
CID 43949622
3-[(2-Fluorophenyl)methoxy]-4-(4-methylpiperidin-1-yl)-1,2,5-thiadiazole
CID 43949645
3-[(3-Fluorophenyl)methoxy]-4-(4-methylpiperidin-1-yl)-1,2,5-thiadiazole
CID 43949648
3-(Azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole
CID 43949440
3-(Azepan-1-yl)-4-[(2-chlorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949443
3-(Azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole
CID 43949444

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole (CID 43949470) is 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole is Brc1ccc(COc2nsnc2N2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole?
The InChIKey is WLCWIJHCRPDLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c16-13-7-5-12(6-8-13)11-20-15-14(17-21-18-15)19-9-3-1-2-4-10-19/h5-8H,1-4,9-11H2.
What are the key properties of 3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole has a molecular weight of 368.30 g/mol, XLogP of 4.26, 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-[(4-bromophenyl)methoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 43949470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).