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

C15H28N2O3S — CID 106380697

IUPAC4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCCCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-8-20-11-14(18)10-16-9-13-12-21-15(19)17-13/h12,14,16,18H,2-11H2,1H3,(H,17,19)
InChIKeySABYANMKIUWDBA-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.26
Rot. Bonds13

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

4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380697) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380697
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCCCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-8-20-11-14(18)10-16-9-13-12-21-15(19)17-13/h12,14,16,18H,2-11H2,1H3,(H,17,19)
InChIKeySABYANMKIUWDBA-UHFFFAOYSA-N
XLogP2.26
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.26
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-(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-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380842
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-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106380697) is 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one is CCCCCCCCOCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is SABYANMKIUWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-8-20-11-14(18)10-16-9-13-12-21-15(19)17-13/h12,14,16,18H,2-11H2,1H3,(H,17,19).
What are the key properties of 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 316.47 g/mol, XLogP of 2.26, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-3-octoxypropyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).