N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

C21H14F3N5O3S — CID 161079049

IUPACN-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESC1=NCc2ccc(Nc3nnc(-c4cccc(-c5ncco5)c4)s3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13N5OS.C2HF3O2/c1-2-12(17-21-6-7-25-17)8-13(3-1)18-23-24-19(26-18)22-16-5-4-14-10-20-11-15(14)9-16;3-2(4,5)1(6)7/h1-9,11H,10H2,(H,22,24);(H,6,7)
InChIKeyUQGXMBLEDSEUJC-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.17
Rot. Bonds4

About N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 161079049) has the molecular formula C21H14F3N5O3S and a molecular weight of 473.44 g/mol. Its IUPAC name is N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID161079049
Molecular FormulaC21H14F3N5O3S
Molecular Weight473.44 g/mol
Exact Mass473.08
IUPAC NameN-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESC1=NCc2ccc(Nc3nnc(-c4cccc(-c5ncco5)c4)s3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13N5OS.C2HF3O2/c1-2-12(17-21-6-7-25-17)8-13(3-1)18-23-24-19(26-18)22-16-5-4-14-10-20-11-15(14)9-16;3-2(4,5)1(6)7/h1-9,11H,10H2,(H,22,24);(H,6,7)
InChIKeyUQGXMBLEDSEUJC-UHFFFAOYSA-N
XLogP5.17
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (CID 161079049) is N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is C1=NCc2ccc(Nc3nnc(-c4cccc(-c5ncco5)c4)s3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UQGXMBLEDSEUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS.C2HF3O2/c1-2-12(17-21-6-7-25-17)8-13(3-1)18-23-24-19(26-18)22-16-5-4-14-10-20-11-15(14)9-16;3-2(4,5)1(6)7/h1-9,11H,10H2,(H,22,24);(H,6,7).
What are the key properties of N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 473.44 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161079049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).