5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole

C13H17N3OS — CID 18699996

IUPAC5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESc1noc(-c2ccc(CN3CCCCCC3)s2)n1
InChIInChI=1S/C13H17N3OS/c1-2-4-8-16(7-3-1)9-11-5-6-12(18-11)13-14-10-15-17-13/h5-6,10H,1-4,7-9H2
InChIKeyOVIPOFTVBLAFQI-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.17
Rot. Bonds3

About 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole

5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 18699996) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID18699996
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESc1noc(-c2ccc(CN3CCCCCC3)s2)n1
InChIInChI=1S/C13H17N3OS/c1-2-4-8-16(7-3-1)9-11-5-6-12(18-11)13-14-10-15-17-13/h5-6,10H,1-4,7-9H2
InChIKeyOVIPOFTVBLAFQI-UHFFFAOYSA-N
XLogP3.17
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 18699996) is 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole is c1noc(-c2ccc(CN3CCCCCC3)s2)n1.
What is the InChIKey of 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is OVIPOFTVBLAFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-4-8-16(7-3-1)9-11-5-6-12(18-11)13-14-10-15-17-13/h5-6,10H,1-4,7-9H2.
What are the key properties of 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole?
5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 263.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 18699996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).