3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole

C15H19N3OS — CID 43949440

IUPAC3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole
SMILESc1ccc(COc2nsnc2N2CCCCCC2)cc1
InChIInChI=1S/C15H19N3OS/c1-2-7-11-18(10-6-1)14-15(17-20-16-14)19-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyPUEQSKQUDIZSQG-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.50
Rot. Bonds4

About 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole

3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole (PubChem CID 43949440) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole
PubChem CID43949440
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole
SMILESc1ccc(COc2nsnc2N2CCCCCC2)cc1
InChIInChI=1S/C15H19N3OS/c1-2-7-11-18(10-6-1)14-15(17-20-16-14)19-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyPUEQSKQUDIZSQG-UHFFFAOYSA-N
XLogP3.50
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(Benzyloxy)-1,2,5-thiadiazol-3-yl]morpholine
CID 1088923
2-Fluorobenzyl 4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl ether
CID 16643986
3-(Azepan-1-yl)-4-[(4-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949442
3-(Azepan-1-yl)-4-[(2-chloro-6-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949456
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-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949474
3-[(2-Fluorophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949497
3-[(3-Fluorophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949500
3-[(4-Fluorophenyl)methoxy]-4-piperidin-1-yl-1,2,5-thiadiazole
CID 43949506
3-[(2-Chloro-6-fluorophenyl)methoxy]-4-piperidin-1-yl-1,2,5-thiadiazole
CID 43949520
3-[(2-Fluorophenyl)methoxy]-4-piperidin-1-yl-1,2,5-thiadiazole
CID 43949529

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole (CID 43949440) is 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole is c1ccc(COc2nsnc2N2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole?
The InChIKey is PUEQSKQUDIZSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-7-11-18(10-6-1)14-15(17-20-16-14)19-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-phenylmethoxy-1,2,5-thiadiazole has a molecular weight of 289.40 g/mol, XLogP of 3.50, 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-phenylmethoxy-1,2,5-thiadiazole is sourced from PubChem (CID 43949440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).