1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone

C11H16N2O3S — CID 79363953

IUPAC1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCC1COCCO1
InChIInChI=1S/C11H16N2O3S/c1-7-10(8(2)14)11(17-13-7)12-5-9-6-15-3-4-16-9/h9,12H,3-6H2,1-2H3
InChIKeySZJIRWJYYWMYSQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.48
Rot. Bonds4

About 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone

1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone (PubChem CID 79363953) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone
PubChem CID79363953
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCC1COCCO1
InChIInChI=1S/C11H16N2O3S/c1-7-10(8(2)14)11(17-13-7)12-5-9-6-15-3-4-16-9/h9,12H,3-6H2,1-2H3
InChIKeySZJIRWJYYWMYSQ-UHFFFAOYSA-N
XLogP1.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The IUPAC name of 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone (CID 79363953) is 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone is CC(=O)c1c(C)nsc1NCC1COCCO1.
What is the InChIKey of 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The InChIKey is SZJIRWJYYWMYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-10(8(2)14)11(17-13-7)12-5-9-6-15-3-4-16-9/h9,12H,3-6H2,1-2H3.
What are the key properties of 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone has a molecular weight of 256.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4-dioxan-2-ylmethylamino)-3-methyl-1,2-thiazol-4-yl]ethanone is sourced from PubChem (CID 79363953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).