5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

C16H14ClF3N4O2S — CID 121331164

IUPAC5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H14ClF3N4O2S/c1-8-7-21-2-4-24(8)15-23-11-12(25-15)9(14-22-3-5-27-14)6-10(17)13(11)26-16(18,19)20/h3,5-6,8,21H,2,4,7H2,1H3
InChIKeyNVAKCYFGJWVXAU-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.30
Rot. Bonds3

About 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 121331164) has the molecular formula C16H14ClF3N4O2S and a molecular weight of 418.83 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID121331164
Molecular FormulaC16H14ClF3N4O2S
Molecular Weight418.83 g/mol
Exact Mass418.05
IUPAC Name5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H14ClF3N4O2S/c1-8-7-21-2-4-24(8)15-23-11-12(25-15)9(14-22-3-5-27-14)6-10(17)13(11)26-16(18,19)20/h3,5-6,8,21H,2,4,7H2,1H3
InChIKeyNVAKCYFGJWVXAU-UHFFFAOYSA-N
XLogP4.30
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (CID 121331164) is 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is CC1CNCCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-c3nccs3)c2o1.
What is the InChIKey of 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is NVAKCYFGJWVXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S/c1-8-7-21-2-4-24(8)15-23-11-12(25-15)9(14-22-3-5-27-14)6-10(17)13(11)26-16(18,19)20/h3,5-6,8,21H,2,4,7H2,1H3.
What are the key properties of 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 418.83 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 121331164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).