3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol

C14H18N2O2S — CID 111122709

IUPAC3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
SMILESOCCCNCc1csc(COc2ccccc2)n1
InChIInChI=1S/C14H18N2O2S/c17-8-4-7-15-9-12-11-19-14(16-12)10-18-13-5-2-1-3-6-13/h1-3,5-6,11,15,17H,4,7-10H2
InChIKeyLFUKOFWECRQXDC-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.19
Rot. Bonds8

About 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol

3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol (PubChem CID 111122709) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
PubChem CID111122709
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
SMILESOCCCNCc1csc(COc2ccccc2)n1
InChIInChI=1S/C14H18N2O2S/c17-8-4-7-15-9-12-11-19-14(16-12)10-18-13-5-2-1-3-6-13/h1-3,5-6,11,15,17H,4,7-10H2
InChIKeyLFUKOFWECRQXDC-UHFFFAOYSA-N
XLogP2.19
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylamino]butanamide
CID 119129685
3-indol-1-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 112806723
2-(furan-2-yl)-1-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-2-ol
CID 111468628
1-(3-methoxyphenyl)-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]ethanol
CID 154748611
(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 120511103
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
CID 99796604
2-(methoxymethyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]aniline
CID 75385083
2-methyl-N-[[4-(phenoxymethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62454477
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine
CID 86947343
5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]pentan-1-ol
CID 107302977
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 111122759
N-methyl-4-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methoxy]benzamide
CID 51124164

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol (CID 111122709) is 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol is OCCCNCc1csc(COc2ccccc2)n1.
What is the InChIKey of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol?
The InChIKey is LFUKOFWECRQXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-8-4-7-15-9-12-11-19-14(16-12)10-18-13-5-2-1-3-6-13/h1-3,5-6,11,15,17H,4,7-10H2.
What are the key properties of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol?
3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol has a molecular weight of 278.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol is sourced from PubChem (CID 111122709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).