1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C22H23F3N2O2S — CID 166010581

IUPAC1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(Cc1cncs1)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O2S/c1-16-4-2-3-5-17(16)11-27(13-21-10-26-15-30-21)12-19(28)14-29-20-8-6-18(7-9-20)22(23,24)25/h2-10,15,19,28H,11-14H2,1H3
InChIKeyWSJSTUMSICOOBT-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.91
Rot. Bonds9

About 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 166010581) has the molecular formula C22H23F3N2O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID166010581
Molecular FormulaC22H23F3N2O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(Cc1cncs1)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O2S/c1-16-4-2-3-5-17(16)11-27(13-21-10-26-15-30-21)12-19(28)14-29-20-8-6-18(7-9-20)22(23,24)25/h2-10,15,19,28H,11-14H2,1H3
InChIKeyWSJSTUMSICOOBT-UHFFFAOYSA-N
XLogP4.91
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 166010581) is 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1ccccc1CN(Cc1cncs1)CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is WSJSTUMSICOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2S/c1-16-4-2-3-5-17(16)11-27(13-21-10-26-15-30-21)12-19(28)14-29-20-8-6-18(7-9-20)22(23,24)25/h2-10,15,19,28H,11-14H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 436.50 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 166010581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).