2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate

C17H23N3O3S — CID 18699979

IUPAC2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate
SMILESCC(=O)OCCc1noc(-c2ccc(CN3CCCCCC3)s2)n1
InChIInChI=1S/C17H23N3O3S/c1-13(21)22-11-8-16-18-17(23-19-16)15-7-6-14(24-15)12-20-9-4-2-3-5-10-20/h6-7H,2-5,8-12H2,1H3
InChIKeyLCTBXOHMQASDSU-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.28
Rot. Bonds6

About 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate

2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate (PubChem CID 18699979) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate
PubChem CID18699979
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate
SMILESCC(=O)OCCc1noc(-c2ccc(CN3CCCCCC3)s2)n1
InChIInChI=1S/C17H23N3O3S/c1-13(21)22-11-8-16-18-17(23-19-16)15-7-6-14(24-15)12-20-9-4-2-3-5-10-20/h6-7H,2-5,8-12H2,1H3
InChIKeyLCTBXOHMQASDSU-UHFFFAOYSA-N
XLogP3.28
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate?
The IUPAC name of 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate (CID 18699979) is 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate.
What is the SMILES notation for 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate?
The canonical SMILES for 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate is CC(=O)OCCc1noc(-c2ccc(CN3CCCCCC3)s2)n1.
What is the InChIKey of 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate?
The InChIKey is LCTBXOHMQASDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(21)22-11-8-16-18-17(23-19-16)15-7-6-14(24-15)12-20-9-4-2-3-5-10-20/h6-7H,2-5,8-12H2,1H3.
What are the key properties of 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate?
2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate has a molecular weight of 349.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate is sourced from PubChem (CID 18699979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).