(2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid

C24H28F3N5O5S — CID 155837586

About (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid

(2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155837586) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155837586
• Molecular Formula: C24H28F3N5O5S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.18
• IUPAC Name: (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CC1CN(C(=O)c2cnc(-c3noc4cc(N5CCN(C)CC5)ccc34)s2)CC(C)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5O3S.C2HF3O2/c1-14-12-27(13-15(2)29-14)22(28)19-11-23-21(31-19)20-17-5-4-16(10-18(17)30-24-20)26-8-6-25(3)7-9-26;3-2(4,5)1(6)7/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3;(H,6,7)
• InChIKey: NLKOZQYYBSMPDP-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155837586) is (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid is CC1CN(C(=O)c2cnc(-c3noc4cc(N5CCN(C)CC5)ccc34)s2)CC(C)O1.O=C(O)C(F)(F)F.

What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NLKOZQYYBSMPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S.C2HF3O2/c1-14-12-27(13-15(2)29-14)22(28)19-11-23-21(31-19)20-17-5-4-16(10-18(17)30-24-20)26-8-6-25(3)7-9-26;3-2(4,5)1(6)7/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3;(H,6,7).

What are the key properties of (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

(2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 555.58 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).