2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide

C21H19F3N6O3S — CID 25212743

IUPAC2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide
SMILESCOc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)C(C)N)c2)o1
InChIInChI=1S/C21H19F3N6O3S/c1-11(25)18(31)26-9-13-7-12(10-34-13)30-15(8-17(29-30)21(22,23)24)20-28-27-19(33-20)14-5-3-4-6-16(14)32-2/h3-8,10-11H,9,25H2,1-2H3,(H,26,31)
InChIKeyFKBWUTNQEYELOT-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.64
Rot. Bonds7

About 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide

2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide (PubChem CID 25212743) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide
PubChem CID25212743
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide
SMILESCOc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)C(C)N)c2)o1
InChIInChI=1S/C21H19F3N6O3S/c1-11(25)18(31)26-9-13-7-12(10-34-13)30-15(8-17(29-30)21(22,23)24)20-28-27-19(33-20)14-5-3-4-6-16(14)32-2/h3-8,10-11H,9,25H2,1-2H3,(H,26,31)
InChIKeyFKBWUTNQEYELOT-UHFFFAOYSA-N
XLogP3.64
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide?
The IUPAC name of 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide (CID 25212743) is 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide.
What is the SMILES notation for 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide?
The canonical SMILES for 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide is COc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)C(C)N)c2)o1.
What is the InChIKey of 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide?
The InChIKey is FKBWUTNQEYELOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c1-11(25)18(31)26-9-13-7-12(10-34-13)30-15(8-17(29-30)21(22,23)24)20-28-27-19(33-20)14-5-3-4-6-16(14)32-2/h3-8,10-11H,9,25H2,1-2H3,(H,26,31).
What are the key properties of 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide?
2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide has a molecular weight of 492.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide is sourced from PubChem (CID 25212743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).