1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea

C16H24N2O3S — CID 125137683

IUPAC1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESCCO[C@@H]1C[C@H](NC(=O)NCCc2cccs2)[C@]12CCCO2
InChIInChI=1S/C16H24N2O3S/c1-2-20-14-11-13(16(14)7-4-9-21-16)18-15(19)17-8-6-12-5-3-10-22-12/h3,5,10,13-14H,2,4,6-9,11H2,1H3,(H2,17,18,19)/t13-,14+,16+/m0/s1
InChIKeyZIUYAJIRVHWRJY-SQWLQELKSA-N
MW324.45 g/mol
LogP2.32
Rot. Bonds6

About 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea

1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 125137683) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID125137683
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESCCO[C@@H]1C[C@H](NC(=O)NCCc2cccs2)[C@]12CCCO2
InChIInChI=1S/C16H24N2O3S/c1-2-20-14-11-13(16(14)7-4-9-21-16)18-15(19)17-8-6-12-5-3-10-22-12/h3,5,10,13-14H,2,4,6-9,11H2,1H3,(H2,17,18,19)/t13-,14+,16+/m0/s1
InChIKeyZIUYAJIRVHWRJY-SQWLQELKSA-N
XLogP2.32
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-N-(2-thiophen-2-ylethyl)spiro[3.5]nonan-1-amine
CID 65167746
1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137735
(1S,3S)-3-ethoxy-1-hydroxy-N-(2-thiophen-2-ylethyl)-7-azaspiro[3.5]nonane-7-carboxamide
CID 99608200
N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide
CID 98878466
1-(oxolan-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 110706626
3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66250926
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111756591
1-(2-thiophen-2-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61191882
1-(2,3-dihydro-1H-inden-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 3496710
4-(cyclohexylcarbamoylamino)-N-(2-thiophen-2-ylethyl)butanamide
CID 16614679
1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea
CID 125137586

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea (CID 125137683) is 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea is CCO[C@@H]1C[C@H](NC(=O)NCCc2cccs2)[C@]12CCCO2.
What is the InChIKey of 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is ZIUYAJIRVHWRJY-SQWLQELKSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-2-20-14-11-13(16(14)7-4-9-21-16)18-15(19)17-8-6-12-5-3-10-22-12/h3,5,10,13-14H,2,4,6-9,11H2,1H3,(H2,17,18,19)/t13-,14+,16+/m0/s1.
What are the key properties of 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea?
1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 324.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 125137683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).