4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one

C13H20N2O2S — CID 114181400

IUPAC4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2CCC3(CCCC3)O2)cs1
InChIInChI=1S/C13H20N2O2S/c16-12-15-10(9-18-12)7-14-8-11-3-6-13(17-11)4-1-2-5-13/h9,11,14H,1-8H2,(H,15,16)
InChIKeyOCLORIQSRBPOFK-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.02
Rot. Bonds4

About 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one

4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181400) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID114181400
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2CCC3(CCCC3)O2)cs1
InChIInChI=1S/C13H20N2O2S/c16-12-15-10(9-18-12)7-14-8-11-3-6-13(17-11)4-1-2-5-13/h9,11,14H,1-8H2,(H,15,16)
InChIKeyOCLORIQSRBPOFK-UHFFFAOYSA-N
XLogP2.02
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one (CID 114181400) is 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCC2CCC3(CCCC3)O2)cs1.
What is the InChIKey of 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OCLORIQSRBPOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c16-12-15-10(9-18-12)7-14-8-11-3-6-13(17-11)4-1-2-5-13/h9,11,14H,1-8H2,(H,15,16).
What are the key properties of 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 268.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).