morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid

C22H17F3N4O5S — CID 155833945

IUPACmorpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2onc(-c3csc(-c4cccnc4)n3)c2c1)N1CCOCC1
InChIInChI=1S/C20H16N4O3S.C2HF3O2/c25-20(24-6-8-26-9-7-24)13-3-4-17-15(10-13)18(23-27-17)16-12-28-19(22-16)14-2-1-5-21-11-14;3-2(4,5)1(6)7/h1-5,10-12H,6-9H2;(H,6,7)
InChIKeyDKHXAODRLYCNNJ-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.12
Rot. Bonds3

About morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid

morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155833945) has the molecular formula C22H17F3N4O5S and a molecular weight of 506.46 g/mol. Its IUPAC name is morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemorpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155833945
Molecular FormulaC22H17F3N4O5S
Molecular Weight506.46 g/mol
Exact Mass506.09
IUPAC Namemorpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2onc(-c3csc(-c4cccnc4)n3)c2c1)N1CCOCC1
InChIInChI=1S/C20H16N4O3S.C2HF3O2/c25-20(24-6-8-26-9-7-24)13-3-4-17-15(10-13)18(23-27-17)16-12-28-19(22-16)14-2-1-5-21-11-14;3-2(4,5)1(6)7/h1-5,10-12H,6-9H2;(H,6,7)
InChIKeyDKHXAODRLYCNNJ-UHFFFAOYSA-N
XLogP4.12
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155833945) is morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2onc(-c3csc(-c4cccnc4)n3)c2c1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DKHXAODRLYCNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S.C2HF3O2/c25-20(24-6-8-26-9-7-24)13-3-4-17-15(10-13)18(23-27-17)16-12-28-19(22-16)14-2-1-5-21-11-14;3-2(4,5)1(6)7/h1-5,10-12H,6-9H2;(H,6,7).
What are the key properties of morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 506.46 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).