tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C26H30F3N7O4S — CID 118278989

About tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 118278989) has the molecular formula C26H30F3N7O4S and a molecular weight of 593.63 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 118278989
• Molecular Formula: C26H30F3N7O4S
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.20
• IUPAC Name: tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
• SMILES: Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nc1
• InChI: InChI=1S/C26H30F3N7O4S/c1-15-21(23(41-35-15)34-19-13-30-18(12-31-19)26(27,28)29)22(37)33-17-5-6-20(32-11-17)39-14-16-7-9-36(10-8-16)24(38)40-25(2,3)4/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,31,34)(H,33,37)
• InChIKey: BJLBBYVTTRLXHV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 118278989) is tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nc1.

What is the InChIKey of tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is BJLBBYVTTRLXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O4S/c1-15-21(23(41-35-15)34-19-13-30-18(12-31-19)26(27,28)29)22(37)33-17-5-6-20(32-11-17)39-14-16-7-9-36(10-8-16)24(38)40-25(2,3)4/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,31,34)(H,33,37).

What are the key properties of tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 593.63 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118278989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).