3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline

C17H19FN4OS — CID 167445338

IUPAC3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline
SMILESNc1cccc(F)c1C1CC(c2csc(C3CCNCC3)n2)=NO1
InChIInChI=1S/C17H19FN4OS/c18-11-2-1-3-12(19)16(11)15-8-13(22-23-15)14-9-24-17(21-14)10-4-6-20-7-5-10/h1-3,9-10,15,20H,4-8,19H2
InChIKeyUWSAXZXUIQDPNG-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.20
Rot. Bonds3

About 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline

3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline (PubChem CID 167445338) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline
PubChem CID167445338
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline
SMILESNc1cccc(F)c1C1CC(c2csc(C3CCNCC3)n2)=NO1
InChIInChI=1S/C17H19FN4OS/c18-11-2-1-3-12(19)16(11)15-8-13(22-23-15)14-9-24-17(21-14)10-4-6-20-7-5-10/h1-3,9-10,15,20H,4-8,19H2
InChIKeyUWSAXZXUIQDPNG-UHFFFAOYSA-N
XLogP3.20
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline?
The IUPAC name of 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline (CID 167445338) is 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline is Nc1cccc(F)c1C1CC(c2csc(C3CCNCC3)n2)=NO1.
What is the InChIKey of 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline?
The InChIKey is UWSAXZXUIQDPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c18-11-2-1-3-12(19)16(11)15-8-13(22-23-15)14-9-24-17(21-14)10-4-6-20-7-5-10/h1-3,9-10,15,20H,4-8,19H2.
What are the key properties of 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline?
3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline has a molecular weight of 346.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]aniline is sourced from PubChem (CID 167445338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).