N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C24H27F6N7O2S — CID 118285017

About N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118285017) has the molecular formula C24H27F6N7O2S and a molecular weight of 591.58 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 118285017
• Molecular Formula: C24H27F6N7O2S
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.19
• IUPAC Name: N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(N(C)C)c(OCCCN(C)CC(F)(F)F)c1
• InChI: InChI=1S/C24H27F6N7O2S/c1-14-20(22(40-35-14)34-19-12-31-18(11-32-19)24(28,29)30)21(38)33-15-6-7-16(36(2)3)17(10-15)39-9-5-8-37(4)13-23(25,26)27/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,32,34)(H,33,38)
• InChIKey: AKIPOSHJVQYZOM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118285017) is N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(N(C)C)c(OCCCN(C)CC(F)(F)F)c1.

What is the InChIKey of N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The InChIKey is AKIPOSHJVQYZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N7O2S/c1-14-20(22(40-35-14)34-19-12-31-18(11-32-19)24(28,29)30)21(38)33-15-6-7-16(36(2)3)17(10-15)39-9-5-8-37(4)13-23(25,26)27/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,32,34)(H,33,38).

What are the key properties of N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 591.58 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118285017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).