(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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Related Compounds

[(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 58725113
(S)-2-amino-2-(5-(4-(octyloxy)-3-(trifluoromethyl)phenyl)thiazol-2-yl)propyl dihydrogen phosphate
CID 59384375
(E)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512250
(Z)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369023
(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
CID 58724961
2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide
CID 19974181
Methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate
CID 19974330
[(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 24860613
(S)-2-Amino-2-(5-(4-(2-phenethoxyethoxy)-3-(trifluoromethyl)phenyl)thiazol-2-yl)propan-1-ol
CID 24860614
[(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 24860615
(S)-2-Amino-2-(5-(4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl)thiazol-2-yl)propan-1-ol
CID 24860616
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 24860617

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).