2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol

C17H24N2O2S — CID 164636389

IUPAC2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol
SMILESCC[C@H](NCc1ccccc1OCCO)c1nc(C)c(C)s1
InChIInChI=1S/C17H24N2O2S/c1-4-15(17-19-12(2)13(3)22-17)18-11-14-7-5-6-8-16(14)21-10-9-20/h5-8,15,18,20H,4,9-11H2,1-3H3/t15-/m0/s1
InChIKeyHHQQBIYOQCWWKE-HNNXBMFYSA-N
MW320.46 g/mol
LogP3.37
Rot. Bonds8

About 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol

2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol (PubChem CID 164636389) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol
PubChem CID164636389
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol
SMILESCC[C@H](NCc1ccccc1OCCO)c1nc(C)c(C)s1
InChIInChI=1S/C17H24N2O2S/c1-4-15(17-19-12(2)13(3)22-17)18-11-14-7-5-6-8-16(14)21-10-9-20/h5-8,15,18,20H,4,9-11H2,1-3H3/t15-/m0/s1
InChIKeyHHQQBIYOQCWWKE-HNNXBMFYSA-N
XLogP3.37
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol (CID 164636389) is 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol is CC[C@H](NCc1ccccc1OCCO)c1nc(C)c(C)s1.
What is the InChIKey of 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol?
The InChIKey is HHQQBIYOQCWWKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-15(17-19-12(2)13(3)22-17)18-11-14-7-5-6-8-16(14)21-10-9-20/h5-8,15,18,20H,4,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol?
2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol has a molecular weight of 320.46 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino]methyl]phenoxy]ethanol is sourced from PubChem (CID 164636389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).