(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol

C21H29F3N2O2S — CID 25060423

IUPAC(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C21H29F3N2O2S/c1-3-4-5-6-7-8-11-28-17-10-9-15(12-16(17)21(22,23)24)18-13-26-19(29-18)20(2,25)14-27/h9-10,12-13,27H,3-8,11,14,25H2,1-2H3/t20-/m0/s1
InChIKeyKVDGXWIXFMCNCK-FQEVSTJZSA-N
MW430.54 g/mol
LogP5.73
Rot. Bonds11

About (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol

(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 25060423) has the molecular formula C21H29F3N2O2S and a molecular weight of 430.54 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
PubChem CID25060423
Molecular FormulaC21H29F3N2O2S
Molecular Weight430.54 g/mol
Exact Mass430.19
IUPAC Name(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C21H29F3N2O2S/c1-3-4-5-6-7-8-11-28-17-10-9-15(12-16(17)21(22,23)24)18-13-26-19(29-18)20(2,25)14-27/h9-10,12-13,27H,3-8,11,14,25H2,1-2H3/t20-/m0/s1
InChIKeyKVDGXWIXFMCNCK-FQEVSTJZSA-N
XLogP5.73
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.73
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (CID 25060423) is (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)CO)s2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The InChIKey is KVDGXWIXFMCNCK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29F3N2O2S/c1-3-4-5-6-7-8-11-28-17-10-9-15(12-16(17)21(22,23)24)18-13-26-19(29-18)20(2,25)14-27/h9-10,12-13,27H,3-8,11,14,25H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 430.54 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 25060423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).