4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one

C13H24N2O3S — CID 106380842

IUPAC4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C13H24N2O3S/c1-10(2)4-3-5-18-8-12(16)7-14-6-11-9-19-13(17)15-11/h9-10,12,14,16H,3-8H2,1-2H3,(H,15,17)
InChIKeyBAHJXSUGKPZXKT-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.34
Rot. Bonds10

About 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380842) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380842
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C13H24N2O3S/c1-10(2)4-3-5-18-8-12(16)7-14-6-11-9-19-13(17)15-11/h9-10,12,14,16H,3-8H2,1-2H3,(H,15,17)
InChIKeyBAHJXSUGKPZXKT-UHFFFAOYSA-N
XLogP1.34
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380678
4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380697
4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380716
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380748
4-[[[3-(2-butoxyethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380752
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
4-[[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380824
4-[[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380841
4-[[(3-hexoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380872
4-[[[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380965

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106380842) is 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one is CC(C)CCCOCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is BAHJXSUGKPZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(2)4-3-5-18-8-12(16)7-14-6-11-9-19-13(17)15-11/h9-10,12,14,16H,3-8H2,1-2H3,(H,15,17).
What are the key properties of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 288.41 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).