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

C21H19F3N2O4S — CID 45267558

IUPAC4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCO
InChIInChI=1S/C21H19F3N2O4S/c1-29-18-11-14(5-6-17(18)30-8-7-27)19(28)26-20-25-12-16(31-20)10-13-3-2-4-15(9-13)21(22,23)24/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,25,26,28)
InChIKeyBLTLXYPXNRPQJN-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.38
Rot. Bonds8

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

4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 45267558) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID45267558
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCO
InChIInChI=1S/C21H19F3N2O4S/c1-29-18-11-14(5-6-17(18)30-8-7-27)19(28)26-20-25-12-16(31-20)10-13-3-2-4-15(9-13)21(22,23)24/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,25,26,28)
InChIKeyBLTLXYPXNRPQJN-UHFFFAOYSA-N
XLogP4.38
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 45267558) is 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BLTLXYPXNRPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-29-18-11-14(5-6-17(18)30-8-7-27)19(28)26-20-25-12-16(31-20)10-13-3-2-4-15(9-13)21(22,23)24/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,25,26,28).
What are the key properties of 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 452.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-3-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 45267558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).