4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one

C12H18N2O3S — CID 114181398

IUPAC4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2CCOC3(CCOC3)C2)cs1
InChIInChI=1S/C12H18N2O3S/c15-11-14-10(7-18-11)6-13-9-1-3-17-12(5-9)2-4-16-8-12/h7,9,13H,1-6,8H2,(H,14,15)
InChIKeyUFTCIBNTZHBEPE-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.86
Rot. Bonds3

About 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one

4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181398) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID114181398
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2CCOC3(CCOC3)C2)cs1
InChIInChI=1S/C12H18N2O3S/c15-11-14-10(7-18-11)6-13-9-1-3-17-12(5-9)2-4-16-8-12/h7,9,13H,1-6,8H2,(H,14,15)
InChIKeyUFTCIBNTZHBEPE-UHFFFAOYSA-N
XLogP0.86
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 114181398) is 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNC2CCOC3(CCOC3)C2)cs1.
What is the InChIKey of 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is UFTCIBNTZHBEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c15-11-14-10(7-18-11)6-13-9-1-3-17-12(5-9)2-4-16-8-12/h7,9,13H,1-6,8H2,(H,14,15).
What are the key properties of 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 270.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).