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

C21H23N3O3S — CID 54480882

IUPAC[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate
SMILESO=C(OCc1noc(-c2ccc(CN3CCCCCC3)s2)n1)c1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-21(16-8-4-3-5-9-16)26-15-19-22-20(27-23-19)18-11-10-17(28-18)14-24-12-6-1-2-7-13-24/h3-5,8-11H,1-2,6-7,12-15H2
InChIKeyXOXNJOXPJKFVJS-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.53
Rot. Bonds6

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

[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate (PubChem CID 54480882) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate
PubChem CID54480882
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate
SMILESO=C(OCc1noc(-c2ccc(CN3CCCCCC3)s2)n1)c1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-21(16-8-4-3-5-9-16)26-15-19-22-20(27-23-19)18-11-10-17(28-18)14-24-12-6-1-2-7-13-24/h3-5,8-11H,1-2,6-7,12-15H2
InChIKeyXOXNJOXPJKFVJS-UHFFFAOYSA-N
XLogP4.53
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate
CID 18699979
N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride
CID 18700007
N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 18699995
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 55448467
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 58256876
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate
CID 55448997
1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane
CID 18700032
5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 18699996
tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 18699961
[5-(morpholin-4-ylmethyl)thiophen-2-yl] benzoate
CID 174515356
N-[3-(azepan-1-yl)propyl]-5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxamide
CID 53119636
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl quinoxaline-6-carboxylate
CID 55552084

Frequently Asked Questions

What is the IUPAC name of [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate?
The IUPAC name of [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate (CID 54480882) is [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate.
What is the SMILES notation for [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate?
The canonical SMILES for [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate is O=C(OCc1noc(-c2ccc(CN3CCCCCC3)s2)n1)c1ccccc1.
What is the InChIKey of [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate?
The InChIKey is XOXNJOXPJKFVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-21(16-8-4-3-5-9-16)26-15-19-22-20(27-23-19)18-11-10-17(28-18)14-24-12-6-1-2-7-13-24/h3-5,8-11H,1-2,6-7,12-15H2.
What are the key properties of [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate?
[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate has a molecular weight of 397.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate is sourced from PubChem (CID 54480882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).