N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine

C13H20N2O2S — CID 63829725

IUPACN-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1nc(CCNC2CCC3(CC2)OCCO3)cs1
InChIInChI=1S/C13H20N2O2S/c1-4-13(16-7-8-17-13)5-2-11(1)14-6-3-12-9-18-10-15-12/h9-11,14H,1-8H2
InChIKeyNYPCETRQBNMBFK-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.96
Rot. Bonds4

About N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine

N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 63829725) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID63829725
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1nc(CCNC2CCC3(CC2)OCCO3)cs1
InChIInChI=1S/C13H20N2O2S/c1-4-13(16-7-8-17-13)5-2-11(1)14-6-3-12-9-18-10-15-12/h9-11,14H,1-8H2
InChIKeyNYPCETRQBNMBFK-UHFFFAOYSA-N
XLogP1.96
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 63829725) is N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine is c1nc(CCNC2CCC3(CC2)OCCO3)cs1.
What is the InChIKey of N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is NYPCETRQBNMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-13(16-7-8-17-13)5-2-11(1)14-6-3-12-9-18-10-15-12/h9-11,14H,1-8H2.
What are the key properties of N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 268.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 63829725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).