3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C18H18F3N7O2S — CID 144895064

About 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 144895064) has the molecular formula C18H18F3N7O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 144895064
• Molecular Formula: C18H18F3N7O2S
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.12
• IUPAC Name: 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: CNCCOc1ccc(NC(=O)c2c(C)nsc2Nc2cnc(C(F)(F)F)cn2)cn1
• InChI: InChI=1S/C18H18F3N7O2S/c1-10-15(16(29)26-11-3-4-14(25-7-11)30-6-5-22-2)17(31-28-10)27-13-9-23-12(8-24-13)18(19,20)21/h3-4,7-9,22H,5-6H2,1-2H3,(H,24,27)(H,26,29)
• InChIKey: HOANNUIGISSQIJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 113.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 144895064) is 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is CNCCOc1ccc(NC(=O)c2c(C)nsc2Nc2cnc(C(F)(F)F)cn2)cn1.

What is the InChIKey of 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The InChIKey is HOANNUIGISSQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2S/c1-10-15(16(29)26-11-3-4-14(25-7-11)30-6-5-22-2)17(31-28-10)27-13-9-23-12(8-24-13)18(19,20)21/h3-4,7-9,22H,5-6H2,1-2H3,(H,24,27)(H,26,29).

What are the key properties of 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 144895064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).