N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide

C17H13F3N2O4S — CID 50904145

IUPACN-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide
SMILESCc1csc(NC(=O)c2ccc(COc3cccc(OC(F)(F)F)c3)o2)n1
InChIInChI=1S/C17H13F3N2O4S/c1-10-9-27-16(21-10)22-15(23)14-6-5-13(25-14)8-24-11-3-2-4-12(7-11)26-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)
InChIKeyIKVCOVYVSBGKDN-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.77
Rot. Bonds6

About N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide

N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide (PubChem CID 50904145) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide
PubChem CID50904145
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide
SMILESCc1csc(NC(=O)c2ccc(COc3cccc(OC(F)(F)F)c3)o2)n1
InChIInChI=1S/C17H13F3N2O4S/c1-10-9-27-16(21-10)22-15(23)14-6-5-13(25-14)8-24-11-3-2-4-12(7-11)26-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)
InChIKeyIKVCOVYVSBGKDN-UHFFFAOYSA-N
XLogP4.77
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide (CID 50904145) is N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide is Cc1csc(NC(=O)c2ccc(COc3cccc(OC(F)(F)F)c3)o2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide?
The InChIKey is IKVCOVYVSBGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-10-9-27-16(21-10)22-15(23)14-6-5-13(25-14)8-24-11-3-2-4-12(7-11)26-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide?
N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 398.36 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 50904145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).