N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide

C21H22F3N3O3S — CID 24625234

IUPACN-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(NCCCCCc1nc(-c2cccs2)no1)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)14-29-13-15-7-9-16(10-8-15)20(28)25-11-3-1-2-6-18-26-19(27-30-18)17-5-4-12-31-17/h4-5,7-10,12H,1-3,6,11,13-14H2,(H,25,28)
InChIKeyCONVLKWZJBUZHG-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.02
Rot. Bonds11

About N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide

N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 24625234) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID24625234
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC NameN-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(NCCCCCc1nc(-c2cccs2)no1)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)14-29-13-15-7-9-16(10-8-15)20(28)25-11-3-1-2-6-18-26-19(27-30-18)17-5-4-12-31-17/h4-5,7-10,12H,1-3,6,11,13-14H2,(H,25,28)
InChIKeyCONVLKWZJBUZHG-UHFFFAOYSA-N
XLogP5.02
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide (CID 24625234) is N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide is O=C(NCCCCCc1nc(-c2cccs2)no1)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is CONVLKWZJBUZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c22-21(23,24)14-29-13-15-7-9-16(10-8-15)20(28)25-11-3-1-2-6-18-26-19(27-30-18)17-5-4-12-31-17/h4-5,7-10,12H,1-3,6,11,13-14H2,(H,25,28).
What are the key properties of N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 453.49 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 24625234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).