2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

C14H20N2O2S — CID 80639037

IUPAC2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(C2CCCCS2)no1
InChIInChI=1S/C14H20N2O2S/c17-11-7-3-1-2-6-10(11)14-15-13(16-18-14)12-8-4-5-9-19-12/h10,12H,1-9H2
InChIKeyXLLPDKQDYABOKU-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.64
Rot. Bonds2

About 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 80639037) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID80639037
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(C2CCCCS2)no1
InChIInChI=1S/C14H20N2O2S/c17-11-7-3-1-2-6-10(11)14-15-13(16-18-14)12-8-4-5-9-19-12/h10,12H,1-9H2
InChIKeyXLLPDKQDYABOKU-UHFFFAOYSA-N
XLogP3.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 79965609
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 103346896
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 113299892
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 112753696
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526057
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)oxan-4-one
CID 106473905
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 80621211
2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116808740
2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344730
N-ethyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 80637975
2-[3-(2,4-dimethylpentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 114282134
2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344285

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 80639037) is 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is O=C1CCCCCC1c1nc(C2CCCCS2)no1.
What is the InChIKey of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is XLLPDKQDYABOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-11-7-3-1-2-6-10(11)14-15-13(16-18-14)12-8-4-5-9-19-12/h10,12H,1-9H2.
What are the key properties of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 280.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 80639037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).