1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C19H20FN3O5S2 — CID 55392548

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC(OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C19H20FN3O5S2/c1-13(18-21-22-19(28-18)16-5-4-12-29-16)27-17(24)6-3-11-23(2)30(25,26)15-9-7-14(20)8-10-15/h4-5,7-10,12-13H,3,6,11H2,1-2H3
InChIKeyWQTCVOAPQYMWAG-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.64
Rot. Bonds9

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 55392548) has the molecular formula C19H20FN3O5S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID55392548
Molecular FormulaC19H20FN3O5S2
Molecular Weight453.52 g/mol
Exact Mass453.08
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC(OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C19H20FN3O5S2/c1-13(18-21-22-19(28-18)16-5-4-12-29-16)27-17(24)6-3-11-23(2)30(25,26)15-9-7-14(20)8-10-15/h4-5,7-10,12-13H,3,6,11H2,1-2H3
InChIKeyWQTCVOAPQYMWAG-UHFFFAOYSA-N
XLogP3.64
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 55392548) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CC(OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is WQTCVOAPQYMWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S2/c1-13(18-21-22-19(28-18)16-5-4-12-29-16)27-17(24)6-3-11-23(2)30(25,26)15-9-7-14(20)8-10-15/h4-5,7-10,12-13H,3,6,11H2,1-2H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 453.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 55392548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).