bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole

C50H91N11O9S2 — CID 159399939

About bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole

bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 159399939) has the molecular formula C50H91N11O9S2 and a molecular weight of 1054.48 g/mol. Its IUPAC name is bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole
• PubChem CID: 159399939
• Molecular Formula: C50H91N11O9S2
• Molecular Weight: 1054.48 g/mol
• Exact Mass: 1053.64
• IUPAC Name: bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole
• SMILES: C.C.C.C=C1N=C(C(C)C)NO1.CC(C)c1cc(=O)[nH]s1.CC(C)c1cocc(O)c1=O.CC(C)c1ncn[nH]1.CC(C)c1ns[nH]c1=O.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1cc(C(C)C)on1
• InChI: InChI=1S/C8H10O3.C7H11NO.C6H10N2O.C6H9NOS.C5H9N3.C5H8N2OS.2C5H11NO.3CH4/c1-5(2)6-3-11-4-7(9)8(6)10;1-5(2)7-4-6(3)8-9-7;1-4(2)6-7-5(3)9-8-6;1-4(2)5-3-6(8)7-9-5;1-4(2)5-6-3-7-8-5;1-3(2)4-5(8)7-9-6-4;2*1-4(2)5(7)6-3;;;/h3-5,9H,1-2H3;4-5H,1-3H3;4H,3H2,1-2H3,(H,7,8);3-4H,1-2H3,(H,7,8);3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H,7,8);2*4H,1-3H3,(H,6,7);3*1H4
• InChIKey: LNFFFUDJBZYWEQ-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 288.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1054.48
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole?

The IUPAC name of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole (CID 159399939) is bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole.

What is the SMILES notation for bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole?

The canonical SMILES for bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole is C.C.C.C=C1N=C(C(C)C)NO1.CC(C)c1cc(=O)[nH]s1.CC(C)c1cocc(O)c1=O.CC(C)c1ncn[nH]1.CC(C)c1ns[nH]c1=O.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1cc(C(C)C)on1.

What is the InChIKey of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole?

The InChIKey is LNFFFUDJBZYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C7H11NO.C6H10N2O.C6H9NOS.C5H9N3.C5H8N2OS.2C5H11NO.3CH4/c1-5(2)6-3-11-4-7(9)8(6)10;1-5(2)7-4-6(3)8-9-7;1-4(2)6-7-5(3)9-8-6;1-4(2)5-3-6(8)7-9-5;1-4(2)5-6-3-7-8-5;1-3(2)4-5(8)7-9-6-4;2*1-4(2)5(7)6-3;;;/h3-5,9H,1-2H3;4-5H,1-3H3;4H,3H2,1-2H3,(H,7,8);3-4H,1-2H3,(H,7,8);3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H,7,8);2*4H,1-3H3,(H,6,7);3*1H4.

What are the key properties of bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole?

bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 1054.48 g/mol, XLogP of 10.75, 8 rotatable bonds, 7 hydrogen bond donors, and 17 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;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 159399939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).