1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea

C15H26N2O3S — CID 126835192

IUPAC1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea
SMILESCCOC1CC(NC(=O)NCC2CSC2)C12CCOCC2
InChIInChI=1S/C15H26N2O3S/c1-2-20-13-7-12(15(13)3-5-19-6-4-15)17-14(18)16-8-11-9-21-10-11/h11-13H,2-10H2,1H3,(H2,16,17,18)
InChIKeyASFMYZSRLGDQCY-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.62
Rot. Bonds5

About 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea

1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea (PubChem CID 126835192) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea
PubChem CID126835192
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea
SMILESCCOC1CC(NC(=O)NCC2CSC2)C12CCOCC2
InChIInChI=1S/C15H26N2O3S/c1-2-20-13-7-12(15(13)3-5-19-6-4-15)17-14(18)16-8-11-9-21-10-11/h11-13H,2-10H2,1H3,(H2,16,17,18)
InChIKeyASFMYZSRLGDQCY-UHFFFAOYSA-N
XLogP1.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122010375
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
CID 95928164
(1R,3R)-3-ethoxy-7-oxaspiro[3.5]nonan-1-ol
CID 97300110
(1S,3R)-3-ethoxy-7-oxaspiro[3.5]nonan-1-ol
CID 97300107
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
(3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122010384
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
CID 71925662
2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 115906289
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
4-[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]methyl]oxan-4-ol
CID 81131372
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 71925656

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea?
The IUPAC name of 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea (CID 126835192) is 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea?
The canonical SMILES for 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea is CCOC1CC(NC(=O)NCC2CSC2)C12CCOCC2.
What is the InChIKey of 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea?
The InChIKey is ASFMYZSRLGDQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-2-20-13-7-12(15(13)3-5-19-6-4-15)17-14(18)16-8-11-9-21-10-11/h11-13H,2-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea?
1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea has a molecular weight of 314.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-3-(thietan-3-ylmethyl)urea is sourced from PubChem (CID 126835192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).