5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole

C16H14F4N4OS — CID 86763300

IUPAC5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
SMILESC[C@H]1CNCCN1c1nc2c(C(F)(F)F)c(F)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H14F4N4OS/c1-8-7-21-2-4-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14-22-3-5-26-14/h3,5-6,8,21H,2,4,7H2,1H3/t8-/m0/s1
InChIKeyGLOOYFARAJPUTG-QMMMGPOBSA-N
MW386.37 g/mol
LogP3.91
Rot. Bonds2

About 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole

5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 86763300) has the molecular formula C16H14F4N4OS and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
PubChem CID86763300
Molecular FormulaC16H14F4N4OS
Molecular Weight386.37 g/mol
Exact Mass386.08
IUPAC Name5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
SMILESC[C@H]1CNCCN1c1nc2c(C(F)(F)F)c(F)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H14F4N4OS/c1-8-7-21-2-4-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14-22-3-5-26-14/h3,5-6,8,21H,2,4,7H2,1H3/t8-/m0/s1
InChIKeyGLOOYFARAJPUTG-QMMMGPOBSA-N
XLogP3.91
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole (CID 86763300) is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole is C[C@H]1CNCCN1c1nc2c(C(F)(F)F)c(F)cc(-c3nccs3)c2o1.
What is the InChIKey of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is GLOOYFARAJPUTG-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14F4N4OS/c1-8-7-21-2-4-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14-22-3-5-26-14/h3,5-6,8,21H,2,4,7H2,1H3/t8-/m0/s1.
What are the key properties of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole?
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 386.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 86763300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).