bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol

C58H111F3N12O9S2 — CID 159121488

About bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol

bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol (PubChem CID 159121488) has the molecular formula C58H111F3N12O9S2 and a molecular weight of 1241.73 g/mol. Its IUPAC name is bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol
• PubChem CID: 159121488
• Molecular Formula: C58H111F3N12O9S2
• Molecular Weight: 1241.73 g/mol
• Exact Mass: 1240.80
• IUPAC Name: bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol
• SMILES: C.C.C.C.C.CC(C)C(C)(O)C(F)(F)F.CC(C)c1cocc(O)c1=O.CC(C)c1nn[nH]n1.CC(C)c1noc(=O)[nH]1.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1nocc1C(C)C.Cc1nscc1C(C)C.Cc1nsnc1C(C)C
• InChI: InChI=1S/C8H10O3.C7H11NO.C7H11NS.C6H11F3O.C6H10N2S.C5H8N2O2.2C5H11NO.C4H8N4.5CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-4-9-8-6(7)3;1-4(2)5(3,10)6(7,8)9;1-4(2)6-5(3)7-9-8-6;1-3(2)4-6-5(8)9-7-4;2*1-4(2)5(7)6-3;1-3(2)4-5-7-8-6-4;;;;;/h3-5,9H,1-2H3;2*4-5H,1-3H3;4,10H,1-3H3;4H,1-3H3;3H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8);5*1H4
• InChIKey: KFTALFSMQZTUPG-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 306.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.73
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol?

The IUPAC name of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol (CID 159121488) is bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol.

What is the SMILES notation for bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol?

The canonical SMILES for bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol is C.C.C.C.C.CC(C)C(C)(O)C(F)(F)F.CC(C)c1cocc(O)c1=O.CC(C)c1nn[nH]n1.CC(C)c1noc(=O)[nH]1.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1nocc1C(C)C.Cc1nscc1C(C)C.Cc1nsnc1C(C)C.

What is the InChIKey of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol?

The InChIKey is KFTALFSMQZTUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C7H11NO.C7H11NS.C6H11F3O.C6H10N2S.C5H8N2O2.2C5H11NO.C4H8N4.5CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-4-9-8-6(7)3;1-4(2)5(3,10)6(7,8)9;1-4(2)6-5(3)7-9-8-6;1-3(2)4-6-5(8)9-7-4;2*1-4(2)5(7)6-3;1-3(2)4-5-7-8-6-4;;;;;/h3-5,9H,1-2H3;2*4-5H,1-3H3;4,10H,1-3H3;4H,1-3H3;3H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8);5*1H4.

What are the key properties of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol?

bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol has a molecular weight of 1241.73 g/mol, XLogP of 14.84, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 159121488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).