3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one

C104H170N16O10S3 — CID 159699203

About 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one

3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 159699203) has the molecular formula C104H170N16O10S3 and a molecular weight of 1900.81 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one
• PubChem CID: 159699203
• Molecular Formula: C104H170N16O10S3
• Molecular Weight: 1900.81 g/mol
• Exact Mass: 1899.24
• IUPAC Name: 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one
• SMILES: CC(=O)C(C)(C)C.CCCCCCCCCCCCCC(C)C(=O)Nc1cn(C)c(C(=O)C(C)(C)C)n1.CCCNc1ccc(C(=O)C(C)(C)C)cn1.CCCNc1ncc(C(=O)C(C)(C)C)s1.CCCNc1ncncc1C(=O)C(C)(C)C.Cc1nc(C(=O)C(C)(C)C)cs1.Cc1ncc(C(=O)C(C)(C)C)[nH]1.Cc1nccn1CC(=O)C(C)(C)C.Cc1scnc1C(=O)C(C)(C)C
• InChI: InChI=1S/C25H45N3O2.C13H20N2O.C12H19N3O.C11H18N2OS.C10H16N2O.C9H14N2O.2C9H13NOS.C6H12O/c1-7-8-9-10-11-12-13-14-15-16-17-18-20(2)24(30)27-21-19-28(6)23(26-21)22(29)25(3,4)5;1-5-8-14-11-7-6-10(9-15-11)12(16)13(2,3)4;1-5-6-14-11-9(7-13-8-15-11)10(16)12(2,3)4;1-5-6-12-10-13-7-8(15-10)9(14)11(2,3)4;1-8-11-5-6-12(8)7-9(13)10(2,3)4;1-6-10-5-7(11-6)8(12)9(2,3)4;1-6-7(10-5-12-6)8(11)9(2,3)4;1-6-10-7(5-12-6)8(11)9(2,3)4;1-5(7)6(2,3)4/h19-20H,7-18H2,1-6H3,(H,27,30);6-7,9H,5,8H2,1-4H3,(H,14,15);7-8H,5-6H2,1-4H3,(H,13,14,15);7H,5-6H2,1-4H3,(H,12,13);5-6H,7H2,1-4H3;5H,1-4H3,(H,10,11);2*5H,1-4H3;1-4H3
• InChIKey: MXKFFIKSGRGXAB-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 360.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.81
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one?

The IUPAC name of 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one (CID 159699203) is 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one.

What is the SMILES notation for 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one?

The canonical SMILES for 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one is CC(=O)C(C)(C)C.CCCCCCCCCCCCCC(C)C(=O)Nc1cn(C)c(C(=O)C(C)(C)C)n1.CCCNc1ccc(C(=O)C(C)(C)C)cn1.CCCNc1ncc(C(=O)C(C)(C)C)s1.CCCNc1ncncc1C(=O)C(C)(C)C.Cc1nc(C(=O)C(C)(C)C)cs1.Cc1ncc(C(=O)C(C)(C)C)[nH]1.Cc1nccn1CC(=O)C(C)(C)C.Cc1scnc1C(=O)C(C)(C)C.

What is the InChIKey of 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one?

The InChIKey is MXKFFIKSGRGXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O2.C13H20N2O.C12H19N3O.C11H18N2OS.C10H16N2O.C9H14N2O.2C9H13NOS.C6H12O/c1-7-8-9-10-11-12-13-14-15-16-17-18-20(2)24(30)27-21-19-28(6)23(26-21)22(29)25(3,4)5;1-5-8-14-11-7-6-10(9-15-11)12(16)13(2,3)4;1-5-6-14-11-9(7-13-8-15-11)10(16)12(2,3)4;1-5-6-12-10-13-7-8(15-10)9(14)11(2,3)4;1-8-11-5-6-12(8)7-9(13)10(2,3)4;1-6-10-5-7(11-6)8(12)9(2,3)4;1-6-7(10-5-12-6)8(11)9(2,3)4;1-6-10-7(5-12-6)8(11)9(2,3)4;1-5(7)6(2,3)4/h19-20H,7-18H2,1-6H3,(H,27,30);6-7,9H,5,8H2,1-4H3,(H,14,15);7-8H,5-6H2,1-4H3,(H,13,14,15);7H,5-6H2,1-4H3,(H,12,13);5-6H,7H2,1-4H3;5H,1-4H3,(H,10,11);2*5H,1-4H3;1-4H3.

What are the key properties of 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one?

3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 1900.81 g/mol, XLogP of 26.51, 32 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutan-2-one;3,3-dimethyl-1-(2-methylimidazol-1-yl)butan-2-one;2,2-dimethyl-1-(2-methyl-1H-imidazol-5-yl)propan-1-one;2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one;2,2-dimethyl-1-(5-methyl-1,3-thiazol-4-yl)propan-1-one;N-[2-(2,2-dimethylpropanoyl)-1-methylimidazol-4-yl]-2-methylpentadecanamide;2,2-dimethyl-1-[6-(propylamino)-3-pyridinyl]propan-1-one;2,2-dimethyl-1-[4-(propylamino)pyrimidin-5-yl]propan-1-one;2,2-dimethyl-1-[2-(propylamino)-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 159699203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).