1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone

C12H18N2O2S — CID 116585794

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone
SMILESCC(N)c1nc(C(=O)CC2CCOCC2)cs1
InChIInChI=1S/C12H18N2O2S/c1-8(13)12-14-10(7-17-12)11(15)6-9-2-4-16-5-3-9/h7-9H,2-6,13H2,1H3
InChIKeyUULZTVJQQXQNBJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.16
Rot. Bonds4

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone (PubChem CID 116585794) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone
PubChem CID116585794
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone
SMILESCC(N)c1nc(C(=O)CC2CCOCC2)cs1
InChIInChI=1S/C12H18N2O2S/c1-8(13)12-14-10(7-17-12)11(15)6-9-2-4-16-5-3-9/h7-9H,2-6,13H2,1H3
InChIKeyUULZTVJQQXQNBJ-UHFFFAOYSA-N
XLogP2.16
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone (CID 116585794) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone is CC(N)c1nc(C(=O)CC2CCOCC2)cs1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is UULZTVJQQXQNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8(13)12-14-10(7-17-12)11(15)6-9-2-4-16-5-3-9/h7-9H,2-6,13H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 254.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 116585794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).