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

C16H21N3OS — CID 43949444

IUPAC3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole
SMILESCC(Oc1nsnc1N1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H21N3OS/c1-13(14-9-5-4-6-10-14)20-16-15(17-21-18-16)19-11-7-2-3-8-12-19/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyTUDCFJTXSBYPTN-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.06
Rot. Bonds4

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

3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole (PubChem CID 43949444) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole
PubChem CID43949444
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole
SMILESCC(Oc1nsnc1N1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H21N3OS/c1-13(14-9-5-4-6-10-14)20-16-15(17-21-18-16)19-11-7-2-3-8-12-19/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyTUDCFJTXSBYPTN-UHFFFAOYSA-N
XLogP4.06
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.06
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-(1-phenylethoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole (CID 43949444) is 3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole is CC(Oc1nsnc1N1CCCCCC1)c1ccccc1.
What is the InChIKey of 3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole?
The InChIKey is TUDCFJTXSBYPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13(14-9-5-4-6-10-14)20-16-15(17-21-18-16)19-11-7-2-3-8-12-19/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3.
What are the key properties of 3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole has a molecular weight of 303.43 g/mol, XLogP of 4.06, 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-(1-phenylethoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 43949444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).