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

C23H25F3N2O3S — CID 24860614

IUPAC(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1ncc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H25F3N2O3S/c1-22(27,15-29)21-28-14-20(32-21)17-7-8-19(18(13-17)23(24,25)26)31-12-11-30-10-9-16-5-3-2-4-6-16/h2-8,13-14,29H,9-12,15,27H2,1H3/t22-/m0/s1
InChIKeySCYANANWRGXYBX-QFIPXVFZSA-N
MW466.53 g/mol
LogP4.63
Rot. Bonds10

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

(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 24860614) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
PubChem CID24860614
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1ncc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H25F3N2O3S/c1-22(27,15-29)21-28-14-20(32-21)17-7-8-19(18(13-17)23(24,25)26)31-12-11-30-10-9-16-5-3-2-4-6-16/h2-8,13-14,29H,9-12,15,27H2,1H3/t22-/m0/s1
InChIKeySCYANANWRGXYBX-QFIPXVFZSA-N
XLogP4.63
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (CID 24860614) is (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is C[C@](N)(CO)c1ncc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The InChIKey is SCYANANWRGXYBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-22(27,15-29)21-28-14-20(32-21)17-7-8-19(18(13-17)23(24,25)26)31-12-11-30-10-9-16-5-3-2-4-6-16/h2-8,13-14,29H,9-12,15,27H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 466.53 g/mol, XLogP of 4.63, 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-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 24860614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).