N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

C21H22F3N3O2S — CID 172559951

IUPACN-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCCN(CC)Cc1csc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1
InChIInChI=1S/C21H22F3N3O2S/c1-4-27(5-2)11-16-12-30-20(25-16)26-19(28)17-10-18(29-13(17)3)14-7-6-8-15(9-14)21(22,23)24/h6-10,12H,4-5,11H2,1-3H3,(H,25,26,28)
InChIKeyHNNKCENDLPQNPF-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.82
Rot. Bonds7

About N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (PubChem CID 172559951) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
PubChem CID172559951
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC NameN-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCCN(CC)Cc1csc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1
InChIInChI=1S/C21H22F3N3O2S/c1-4-27(5-2)11-16-12-30-20(25-16)26-19(28)17-10-18(29-13(17)3)14-7-6-8-15(9-14)21(22,23)24/h6-10,12H,4-5,11H2,1-3H3,(H,25,26,28)
InChIKeyHNNKCENDLPQNPF-UHFFFAOYSA-N
XLogP5.82
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The IUPAC name of N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (CID 172559951) is N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is CCN(CC)Cc1csc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1.
What is the InChIKey of N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The InChIKey is HNNKCENDLPQNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-4-27(5-2)11-16-12-30-20(25-16)26-19(28)17-10-18(29-13(17)3)14-7-6-8-15(9-14)21(22,23)24/h6-10,12H,4-5,11H2,1-3H3,(H,25,26,28).
What are the key properties of N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide has a molecular weight of 437.49 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylaminomethyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 172559951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).