3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

C21H19F3N2O5S — CID 45267479

IUPAC3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ncc(Cc3cccc(OC(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C21H19F3N2O5S/c1-29-17-6-5-14(11-18(17)30-8-7-27)19(28)26-20-25-12-16(32-20)10-13-3-2-4-15(9-13)31-21(22,23)24/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,25,26,28)
InChIKeyBUEJIUWXQCAQJO-UHFFFAOYSA-N
MW468.45 g/mol
LogP4.26
Rot. Bonds9

About 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 45267479) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID45267479
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ncc(Cc3cccc(OC(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C21H19F3N2O5S/c1-29-17-6-5-14(11-18(17)30-8-7-27)19(28)26-20-25-12-16(32-20)10-13-3-2-4-15(9-13)31-21(22,23)24/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,25,26,28)
InChIKeyBUEJIUWXQCAQJO-UHFFFAOYSA-N
XLogP4.26
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 45267479) is 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2ncc(Cc3cccc(OC(F)(F)F)c3)s2)cc1OCCO.
What is the InChIKey of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BUEJIUWXQCAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-29-17-6-5-14(11-18(17)30-8-7-27)19(28)26-20-25-12-16(32-20)10-13-3-2-4-15(9-13)31-21(22,23)24/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,25,26,28).
What are the key properties of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 468.45 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 45267479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).