2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide

C114H198F3N17O13S2 — CID 157051208

IUPAC2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)CCCNC(=O)C(C)(C)C.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1n[nH]c(C(C)(C)C)c1C(=O)O.CC(C)(C)c1n[nH]c(C(C)(C)C)c1S(=O)(=O)C(F)(F)F.CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-].CC(C)(C)c1noc(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H25NO2.C12H19F3N2O2S.C12H20N2O2.C11H19N3O2.C11H18N2O3.2C11H20N2.2C11H19NO.C11H19NS/c1-12(2,3)10(15)8-7-9-14-11(16)13(4,5)6;1-10(2,3)8-7(20(18,19)12(13,14)15)9(17-16-8)11(4,5)6;1-11(2,3)8-7(10(15)16)9(14-13-8)12(4,5)6;1-10(2,3)8-7(14(15)16)9(13-12-8)11(4,5)6;1-10(2,3)8-7(13(14)15)9(16-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6/h7-9H2,1-6H3,(H,14,16);1-6H3,(H,16,17);1-6H3,(H,13,14)(H,15,16);1-6H3,(H,12,13);1-6H3;2*7H,1-6H3,(H,12,13);3*7H,1-6H3
InChIKeyAAFNXAFLLRAZQN-UHFFFAOYSA-N
MW2136.07 g/mol
LogP30.92
Rot. Bonds8

About 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide

2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide (PubChem CID 157051208) has the molecular formula C114H198F3N17O13S2 and a molecular weight of 2136.07 g/mol. Its IUPAC name is 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide
PubChem CID157051208
Molecular FormulaC114H198F3N17O13S2
Molecular Weight2136.07 g/mol
Exact Mass2134.47
IUPAC Name2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)CCCNC(=O)C(C)(C)C.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1n[nH]c(C(C)(C)C)c1C(=O)O.CC(C)(C)c1n[nH]c(C(C)(C)C)c1S(=O)(=O)C(F)(F)F.CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-].CC(C)(C)c1noc(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H25NO2.C12H19F3N2O2S.C12H20N2O2.C11H19N3O2.C11H18N2O3.2C11H20N2.2C11H19NO.C11H19NS/c1-12(2,3)10(15)8-7-9-14-11(16)13(4,5)6;1-10(2,3)8-7(20(18,19)12(13,14)15)9(17-16-8)11(4,5)6;1-11(2,3)8-7(10(15)16)9(14-13-8)12(4,5)6;1-10(2,3)8-7(14(15)16)9(13-12-8)11(4,5)6;1-10(2,3)8-7(13(14)15)9(16-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6/h7-9H2,1-6H3,(H,14,16);1-6H3,(H,16,17);1-6H3,(H,13,14)(H,15,16);1-6H3,(H,12,13);1-6H3;2*7H,1-6H3,(H,12,13);3*7H,1-6H3
InChIKeyAAFNXAFLLRAZQN-UHFFFAOYSA-N
XLogP30.92
TPSA438.27 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.07
LogP ≤ 530.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-di(propan-2-yl)-1H-imidazole;2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole
CID 159408497
2-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-imidazole);2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;bis(4-tert-butyl-2H-triazole)
CID 165071450

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide?
The IUPAC name of 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide (CID 157051208) is 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide.
What is the SMILES notation for 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide?
The canonical SMILES for 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)CCCNC(=O)C(C)(C)C.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1n[nH]c(C(C)(C)C)c1C(=O)O.CC(C)(C)c1n[nH]c(C(C)(C)C)c1S(=O)(=O)C(F)(F)F.CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-].CC(C)(C)c1noc(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide?
The InChIKey is AAFNXAFLLRAZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.C12H19F3N2O2S.C12H20N2O2.C11H19N3O2.C11H18N2O3.2C11H20N2.2C11H19NO.C11H19NS/c1-12(2,3)10(15)8-7-9-14-11(16)13(4,5)6;1-10(2,3)8-7(20(18,19)12(13,14)15)9(17-16-8)11(4,5)6;1-11(2,3)8-7(10(15)16)9(14-13-8)12(4,5)6;1-10(2,3)8-7(14(15)16)9(13-12-8)11(4,5)6;1-10(2,3)8-7(13(14)15)9(16-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6/h7-9H2,1-6H3,(H,14,16);1-6H3,(H,16,17);1-6H3,(H,13,14)(H,15,16);1-6H3,(H,12,13);1-6H3;2*7H,1-6H3,(H,12,13);3*7H,1-6H3.
What are the key properties of 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide?
2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide has a molecular weight of 2136.07 g/mol, XLogP of 30.92, 8 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1H-imidazole;3,5-ditert-butyl-4-nitro-1,2-oxazole;3,5-ditert-butyl-4-nitro-1H-pyrazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;3,5-ditert-butyl-1H-pyrazole-4-carboxylic acid;2,5-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-4-(trifluoromethylsulfonyl)-1H-pyrazole;N-(5,5-dimethyl-4-oxohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 157051208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).