N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide

C24H21F3N6O3S2 — CID 87350559

About N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide

N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 87350559) has the molecular formula C24H21F3N6O3S2 and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 87350559
• Molecular Formula: C24H21F3N6O3S2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.11
• IUPAC Name: N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide
• SMILES: CN1CCN(c2ccc3nc(NC(=O)c4csc(NC(=O)c5ccccc5OC(F)(F)F)n4)sc3c2)CC1
• InChI: InChI=1S/C24H21F3N6O3S2/c1-32-8-10-33(11-9-32)14-6-7-16-19(12-14)38-23(28-16)31-21(35)17-13-37-22(29-17)30-20(34)15-4-2-3-5-18(15)36-24(25,26)27/h2-7,12-13H,8-11H2,1H3,(H,28,31,35)(H,29,30,34)
• InChIKey: AZWXABHENJUZCJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 87350559) is N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc3nc(NC(=O)c4csc(NC(=O)c5ccccc5OC(F)(F)F)n4)sc3c2)CC1.

What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?

The InChIKey is AZWXABHENJUZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S2/c1-32-8-10-33(11-9-32)14-6-7-16-19(12-14)38-23(28-16)31-21(35)17-13-37-22(29-17)30-20(34)15-4-2-3-5-18(15)36-24(25,26)27/h2-7,12-13H,8-11H2,1H3,(H,28,31,35)(H,29,30,34).

What are the key properties of N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?

N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87350559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).