3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

C19H11ClF4N4O3S — CID 25033941

IUPAC3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H11ClF4N4O3S/c20-12-7-9(21)1-3-11(12)17-27-16(31-28-17)6-5-15(29)26-18-25-13-4-2-10(8-14(13)32-18)30-19(22,23)24/h1-4,7-8H,5-6H2,(H,25,26,29)
InChIKeySUFGFZIEEOBOMA-UHFFFAOYSA-N
MW486.83 g/mol
LogP5.61
Rot. Bonds6

About 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 25033941) has the molecular formula C19H11ClF4N4O3S and a molecular weight of 486.83 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID25033941
Molecular FormulaC19H11ClF4N4O3S
Molecular Weight486.83 g/mol
Exact Mass486.02
IUPAC Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H11ClF4N4O3S/c20-12-7-9(21)1-3-11(12)17-27-16(31-28-17)6-5-15(29)26-18-25-13-4-2-10(8-14(13)32-18)30-19(22,23)24/h1-4,7-8H,5-6H2,(H,25,26,29)
InChIKeySUFGFZIEEOBOMA-UHFFFAOYSA-N
XLogP5.61
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 25033941) is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is SUFGFZIEEOBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N4O3S/c20-12-7-9(21)1-3-11(12)17-27-16(31-28-17)6-5-15(29)26-18-25-13-4-2-10(8-14(13)32-18)30-19(22,23)24/h1-4,7-8H,5-6H2,(H,25,26,29).
What are the key properties of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 486.83 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 25033941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).