N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C23H28F3N5O4S — CID 155857401

About N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857401) has the molecular formula C23H28F3N5O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155857401
• Molecular Formula: C23H28F3N5O4S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CN(C)C(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N5O2S.C2HF3O2/c1-14(2)13-25(4)21(27)18-12-22-20(29-18)19-16-6-5-15(11-17(16)28-23-19)26-9-7-24(3)8-10-26;3-2(4,5)1(6)7/h5-6,11-12,14H,7-10,13H2,1-4H3;(H,6,7)
• InChIKey: YDEFEQDKBGDYRN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155857401) is N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CN(C)C(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YDEFEQDKBGDYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C2HF3O2/c1-14(2)13-25(4)21(27)18-12-22-20(29-18)19-16-6-5-15(11-17(16)28-23-19)26-9-7-24(3)8-10-26;3-2(4,5)1(6)7/h5-6,11-12,14H,7-10,13H2,1-4H3;(H,6,7).

What are the key properties of N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).