2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol

C21H29F3N2O3S — CID 25060422

IUPAC2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol
SMILESCCCCCCCCOc1ccc(-c2cnc(C(N)(CO)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C21H29F3N2O3S/c1-2-3-4-5-6-7-10-29-17-9-8-15(11-16(17)21(22,23)24)18-12-26-19(30-18)20(25,13-27)14-28/h8-9,11-12,27-28H,2-7,10,13-14,25H2,1H3
InChIKeyQGVWLQIOOMUCEX-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.71
Rot. Bonds12

About 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol

2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol (PubChem CID 25060422) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol
PubChem CID25060422
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Name2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol
SMILESCCCCCCCCOc1ccc(-c2cnc(C(N)(CO)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C21H29F3N2O3S/c1-2-3-4-5-6-7-10-29-17-9-8-15(11-16(17)21(22,23)24)18-12-26-19(30-18)20(25,13-27)14-28/h8-9,11-12,27-28H,2-7,10,13-14,25H2,1H3
InChIKeyQGVWLQIOOMUCEX-UHFFFAOYSA-N
XLogP4.71
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.71
H-Bond Donors ≤ 53
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 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol (CID 25060422) is 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol is CCCCCCCCOc1ccc(-c2cnc(C(N)(CO)CO)s2)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol?
The InChIKey is QGVWLQIOOMUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c1-2-3-4-5-6-7-10-29-17-9-8-15(11-16(17)21(22,23)24)18-12-26-19(30-18)20(25,13-27)14-28/h8-9,11-12,27-28H,2-7,10,13-14,25H2,1H3.
What are the key properties of 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol?
2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol has a molecular weight of 446.54 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propane-1,3-diol is sourced from PubChem (CID 25060422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).