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

C23H25F3N2O3S — CID 24860616

IUPAC(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1ncc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H25F3N2O3S/c1-22(27,15-29)21-28-14-20(32-21)16-9-10-19(18(13-16)23(24,25)26)31-12-6-5-11-30-17-7-3-2-4-8-17/h2-4,7-10,13-14,29H,5-6,11-12,15,27H2,1H3/t22-/m0/s1
InChIKeyLPKOOWIYCGYSPY-QFIPXVFZSA-N
MW466.53 g/mol
LogP5.23
Rot. Bonds10

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

(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 24860616) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
PubChem CID24860616
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1ncc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H25F3N2O3S/c1-22(27,15-29)21-28-14-20(32-21)16-9-10-19(18(13-16)23(24,25)26)31-12-6-5-11-30-17-7-3-2-4-8-17/h2-4,7-10,13-14,29H,5-6,11-12,15,27H2,1H3/t22-/m0/s1
InChIKeyLPKOOWIYCGYSPY-QFIPXVFZSA-N
XLogP5.23
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(S)-2-Amino-2-(5-(4-(octyloxy)-3-(trifluoromethyl)phenyl)thiazol-2-yl)propan-1-ol
CID 25060423
(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
CID 58724961
(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
CID 177382834
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
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 24860617
(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
CID 24861481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (CID 24860616) is (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is C[C@](N)(CO)c1ncc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The InChIKey is LPKOOWIYCGYSPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-22(27,15-29)21-28-14-20(32-21)16-9-10-19(18(13-16)23(24,25)26)31-12-6-5-11-30-17-7-3-2-4-8-17/h2-4,7-10,13-14,29H,5-6,11-12,15,27H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 466.53 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 24860616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).