5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide

C20H27F3N4O3S — CID 145391783

About 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide

5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 145391783) has the molecular formula C20H27F3N4O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 145391783
• Molecular Formula: C20H27F3N4O3S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.18
• IUPAC Name: 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1nc(C(=O)NCC(O)C(C)(C)O)sc1-c1cnc(NC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C20H27F3N4O3S/c1-10-15(31-17(26-10)16(29)25-9-13(28)19(5,6)30)11-8-24-14(27-18(2,3)4)7-12(11)20(21,22)23/h7-8,13,28,30H,9H2,1-6H3,(H,24,27)(H,25,29)
• InChIKey: AGGZRIMADMHHPR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 107.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide (CID 145391783) is 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide is Cc1nc(C(=O)NCC(O)C(C)(C)O)sc1-c1cnc(NC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is AGGZRIMADMHHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3S/c1-10-15(31-17(26-10)16(29)25-9-13(28)19(5,6)30)11-8-24-14(27-18(2,3)4)7-12(11)20(21,22)23/h7-8,13,28,30H,9H2,1-6H3,(H,24,27)(H,25,29).

What are the key properties of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide?

5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2,3-dihydroxy-3-methylbutyl)-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 145391783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).