N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide

C26H34F3N5O2S — CID 175526170

About N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide

N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (PubChem CID 175526170) has the molecular formula C26H34F3N5O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.

Molecular Properties

• Compound Name: N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
• PubChem CID: 175526170
• Molecular Formula: C26H34F3N5O2S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
• SMILES: Cc1cnc(C(CC(=O)NCC(Cc2ccc(C(=O)/N=C/N(C)C)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
• InChI: InChI=1S/C26H34F3N5O2S/c1-17-14-31-24(37-17)21(25(10-11-25)26(27,28)29)13-22(35)30-15-20(34(4)5)12-18-6-8-19(9-7-18)23(36)32-16-33(2)3/h6-9,14,16,20-21H,10-13,15H2,1-5H3,(H,30,35)/b32-16+
• InChIKey: TXDXSEIITAUHKB-KPGMTVGESA-N
• XLogP: 4.29
• TPSA: 77.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?

The IUPAC name of N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (CID 175526170) is N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.

What is the SMILES notation for N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?

The canonical SMILES for N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is Cc1cnc(C(CC(=O)NCC(Cc2ccc(C(=O)/N=C/N(C)C)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.

What is the InChIKey of N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?

The InChIKey is TXDXSEIITAUHKB-KPGMTVGESA-N. The full InChI is InChI=1S/C26H34F3N5O2S/c1-17-14-31-24(37-17)21(25(10-11-25)26(27,28)29)13-22(35)30-15-20(34(4)5)12-18-6-8-19(9-7-18)23(36)32-16-33(2)3/h6-9,14,16,20-21H,10-13,15H2,1-5H3,(H,30,35)/b32-16+.

What are the key properties of N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?

N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide has a molecular weight of 537.65 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is sourced from PubChem (CID 175526170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).