4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one

C13H24N2O4S — CID 106380752

IUPAC4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCOCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C13H24N2O4S/c1-2-3-4-18-5-6-19-9-12(16)8-14-7-11-10-20-13(17)15-11/h10,12,14,16H,2-9H2,1H3,(H,15,17)
InChIKeyJPGNHEXIXJULIX-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.72
Rot. Bonds12

About 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380752) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380752
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCOCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C13H24N2O4S/c1-2-3-4-18-5-6-19-9-12(16)8-14-7-11-10-20-13(17)15-11/h10,12,14,16H,2-9H2,1H3,(H,15,17)
InChIKeyJPGNHEXIXJULIX-UHFFFAOYSA-N
XLogP0.72
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-3-methoxypropyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 64286282
4-[(2-hydroxypropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380675
4-[[(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380678
4-[[[3-(diethylamino)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380692
4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380697
4-[(2,3-dihydroxypropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380712
4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380716
4-[[2-[2-(2-butoxyethoxy)ethoxy]ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380740
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380748
4-[[(3-cyclohexyloxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380783
4-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380814
4-[[(3-ethoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380816

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106380752) is 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is CCCCOCCOCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is JPGNHEXIXJULIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-2-3-4-18-5-6-19-9-12(16)8-14-7-11-10-20-13(17)15-11/h10,12,14,16H,2-9H2,1H3,(H,15,17).
What are the key properties of 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 304.41 g/mol, XLogP of 0.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).