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

C20H27F3N2O3S — CID 24861481

IUPAC(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESCCCCCOCCOc1ccc(-c2cnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C20H27F3N2O3S/c1-3-4-5-8-27-9-10-28-16-7-6-14(11-15(16)20(21,22)23)17-12-25-18(29-17)19(2,24)13-26/h6-7,11-12,26H,3-5,8-10,13,24H2,1-2H3/t19-/m0/s1
InChIKeyKNPGPESZXXGFOH-IBGZPJMESA-N
MW432.51 g/mol
LogP4.58
Rot. Bonds11

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

(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 24861481) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
PubChem CID24861481
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
SMILESCCCCCOCCOc1ccc(-c2cnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C20H27F3N2O3S/c1-3-4-5-8-27-9-10-28-16-7-6-14(11-15(16)20(21,22)23)17-12-25-18(29-17)19(2,24)13-26/h6-7,11-12,26H,3-5,8-10,13,24H2,1-2H3/t19-/m0/s1
InChIKeyKNPGPESZXXGFOH-IBGZPJMESA-N
XLogP4.58
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.58
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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (CID 24861481) is (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is CCCCCOCCOc1ccc(-c2cnc([C@@](C)(N)CO)s2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
The InChIKey is KNPGPESZXXGFOH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27F3N2O3S/c1-3-4-5-8-27-9-10-28-16-7-6-14(11-15(16)20(21,22)23)17-12-25-18(29-17)19(2,24)13-26/h6-7,11-12,26H,3-5,8-10,13,24H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 432.51 g/mol, XLogP of 4.58, 11 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-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 24861481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).