5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid

C9H12N2O3S — CID 165485101

IUPAC5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(C2CCCSCC2)n1
InChIInChI=1S/C9H12N2O3S/c12-9(13)7-10-8(14-11-7)6-2-1-4-15-5-3-6/h6H,1-5H2,(H,12,13)
InChIKeyFSPUOLGOFXMJKT-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.77
Rot. Bonds2

About 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid

5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 165485101) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID165485101
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(C2CCCSCC2)n1
InChIInChI=1S/C9H12N2O3S/c12-9(13)7-10-8(14-11-7)6-2-1-4-15-5-3-6/h6H,1-5H2,(H,12,13)
InChIKeyFSPUOLGOFXMJKT-UHFFFAOYSA-N
XLogP1.77
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115045802
5-piperidin-3-yl-1,2,4-oxadiazole-3-carboxylic acid
CID 112631757
5-(oxolan-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382908
ethyl 5-cyclopentyl-1,2,4-oxadiazole-3-carboxylate
CID 63379547
N,N-dicyclohexyl-5-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 70678400
5-[2-(aminomethyl)cyclohexyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631855
ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate
CID 65020758
(5-cyclohexyl-1,2,4-oxadiazol-3-yl) hydrogen carbonate
CID 67840903
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 61339415
5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 79211746
5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115078441
3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115021927

Frequently Asked Questions

What is the IUPAC name of 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid (CID 165485101) is 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(C2CCCSCC2)n1.
What is the InChIKey of 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is FSPUOLGOFXMJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-9(13)7-10-8(14-11-7)6-2-1-4-15-5-3-6/h6H,1-5H2,(H,12,13).
What are the key properties of 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 165485101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).