1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C19H14F3N7O3S — CID 78225313

IUPAC1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C3N=NC(=O)O3)c2)cn1
InChIInChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8,15H,2H2,1H3,(H2,24,25,27,30)
InChIKeyBAUXQRFBUJFQSR-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.03
Rot. Bonds5

About 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 78225313) has the molecular formula C19H14F3N7O3S and a molecular weight of 477.43 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
PubChem CID78225313
Molecular FormulaC19H14F3N7O3S
Molecular Weight477.43 g/mol
Exact Mass477.08
IUPAC Name1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C3N=NC(=O)O3)c2)cn1
InChIInChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8,15H,2H2,1H3,(H2,24,25,27,30)
InChIKeyBAUXQRFBUJFQSR-UHFFFAOYSA-N
XLogP5.03
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 78225313) is 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C3N=NC(=O)O3)c2)cn1.
What is the InChIKey of 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The InChIKey is BAUXQRFBUJFQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8,15H,2H2,1H3,(H2,24,25,27,30).
What are the key properties of 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 477.43 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[5-(5-oxo-2H-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 78225313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).