[2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate

C27H33F3N6O3S — CID 123634375

About [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate

[2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate (PubChem CID 123634375) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate.

Molecular Properties

• Compound Name: [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate
• PubChem CID: 123634375
• Molecular Formula: C27H33F3N6O3S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.23
• IUPAC Name: [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate
• SMILES: [H]/N=C(/SC(NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCN(C)CC2)c1)=C(C)CC)c1cc(C)ccn1
• InChI: InChI=1S/C27H33F3N6O3S/c1-5-18(3)26(40-24(31)21-14-17(2)8-9-32-21)34-25(38)19-6-7-22(39-27(28,29)30)20(15-19)33-23(37)16-36-12-10-35(4)11-13-36/h6-9,14-15,31H,5,10-13,16H2,1-4H3,(H,33,37)(H,34,38)/b26-18?,31-24+
• InChIKey: UFPNALHYCBESPN-FGEHCNGTSA-N
• XLogP: 4.60
• TPSA: 110.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate?

The IUPAC name of [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate (CID 123634375) is [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate.

What is the SMILES notation for [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate?

The canonical SMILES for [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate is [H]/N=C(/SC(NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCN(C)CC2)c1)=C(C)CC)c1cc(C)ccn1.

What is the InChIKey of [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate?

The InChIKey is UFPNALHYCBESPN-FGEHCNGTSA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-5-18(3)26(40-24(31)21-14-17(2)8-9-32-21)34-25(38)19-6-7-22(39-27(28,29)30)20(15-19)33-23(37)16-36-12-10-35(4)11-13-36/h6-9,14-15,31H,5,10-13,16H2,1-4H3,(H,33,37)(H,34,38)/b26-18?,31-24+.

What are the key properties of [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate?

[2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate has a molecular weight of 578.66 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate is sourced from PubChem (CID 123634375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).