4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one

C11H20N2O2S — CID 106380832

IUPAC4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CCOCCNCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2O2S/c1-9(2)3-5-15-6-4-12-7-10-8-16-11(14)13-10/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyLOHNTEYILYHHLP-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.59
Rot. Bonds8

About 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380832) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380832
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CCOCCNCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2O2S/c1-9(2)3-5-15-6-4-12-7-10-8-16-11(14)13-10/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyLOHNTEYILYHHLP-UHFFFAOYSA-N
XLogP1.59
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyethylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113155
4-[(1-ethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379693
4-[(1-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379700
4-[(oxolan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380089
4-[[(3-methoxy-2-methylpropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380101
4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380102
4-[(1-methoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380176
4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380212
4-[[(1-cyclopropyl-2-methoxyethyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380225
butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate
CID 106380706
4-[[2-[(2-methylpropan-2-yl)oxy]ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380738
4-[[2-[2-(2-butoxyethoxy)ethoxy]ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380740

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380832) is 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one is CC(C)CCOCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LOHNTEYILYHHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-9(2)3-5-15-6-4-12-7-10-8-16-11(14)13-10/h8-9,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 244.36 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylbutoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).