N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide

C84H156N18O21S4 — CID 157461486

IUPACN-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide
SMILESC=C1N=C(C(C)(C)C)NO1.CC(=O)C(C)(C)C.CC(=O)NC(=O)C(C)(C)C.CC(=O)NS(=O)(=O)C(C)C.CC(C)(C)C(=O)NS(C)(=O)=O.CC(C)(C)C(=O)Nc1nn[nH]n1.CC(C)(C)c1ncn[nH]1.CC(C)S(=O)(=O)Nc1ccccn1.CC(C)S(=O)(=O)O.CC1=CC(C(C)(C)C)=NC1.CNC(=O)C(C)C.COC(=O)C=C(O)C(C)(C)C.Cc1cc(C(C)(C)C)on1
InChIInChI=1S/C9H15N.C8H12N2O2S.C8H13NO.C8H14O3.C7H12N2O.C7H13NO2.C6H11N5O.C6H11N3.C6H13NO3S.C6H12O.C5H11NO3S.C5H11NO.C3H8O3S/c1-7-5-8(10-6-7)9(2,3)4;1-7(2)13(11,12)10-8-5-3-4-6-9-8;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6(9)5-7(10)11-4;1-5-8-6(9-10-5)7(2,3)4;1-5(9)8-6(10)7(2,3)4;1-6(2,3)4(12)7-5-8-10-11-9-5;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5(8)7-11(4,9)10;1-5(7)6(2,3)4;1-4(2)10(8,9)6-5(3)7;1-4(2)5(7)6-3;1-3(2)7(4,5)6/h5H,6H2,1-4H3;3-7H,1-2H3,(H,9,10);5H,1-4H3;5,9H,1-4H3;1H2,2-4H3,(H,8,9);1-4H3,(H,8,9,10);1-3H3,(H2,7,8,9,10,11,12);4H,1-3H3,(H,7,8,9);1-4H3,(H,7,8);1-4H3;4H,1-3H3,(H,6,7);4H,1-3H3,(H,6,7);3H,1-2H3,(H,4,5,6)
InChIKeyBXULJVFFLJIIIU-UHFFFAOYSA-N
MW1882.54 g/mol
LogP13.27
Rot. Bonds10

About N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide

N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide (PubChem CID 157461486) has the molecular formula C84H156N18O21S4 and a molecular weight of 1882.54 g/mol. Its IUPAC name is N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide
PubChem CID157461486
Molecular FormulaC84H156N18O21S4
Molecular Weight1882.54 g/mol
Exact Mass1881.06
IUPAC NameN-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide
SMILESC=C1N=C(C(C)(C)C)NO1.CC(=O)C(C)(C)C.CC(=O)NC(=O)C(C)(C)C.CC(=O)NS(=O)(=O)C(C)C.CC(C)(C)C(=O)NS(C)(=O)=O.CC(C)(C)C(=O)Nc1nn[nH]n1.CC(C)(C)c1ncn[nH]1.CC(C)S(=O)(=O)Nc1ccccn1.CC(C)S(=O)(=O)O.CC1=CC(C(C)(C)C)=NC1.CNC(=O)C(C)C.COC(=O)C=C(O)C(C)(C)C.Cc1cc(C(C)(C)C)on1
InChIInChI=1S/C9H15N.C8H12N2O2S.C8H13NO.C8H14O3.C7H12N2O.C7H13NO2.C6H11N5O.C6H11N3.C6H13NO3S.C6H12O.C5H11NO3S.C5H11NO.C3H8O3S/c1-7-5-8(10-6-7)9(2,3)4;1-7(2)13(11,12)10-8-5-3-4-6-9-8;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6(9)5-7(10)11-4;1-5-8-6(9-10-5)7(2,3)4;1-5(9)8-6(10)7(2,3)4;1-6(2,3)4(12)7-5-8-10-11-9-5;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5(8)7-11(4,9)10;1-5(7)6(2,3)4;1-4(2)10(8,9)6-5(3)7;1-4(2)5(7)6-3;1-3(2)7(4,5)6/h5H,6H2,1-4H3;3-7H,1-2H3,(H,9,10);5H,1-4H3;5,9H,1-4H3;1H2,2-4H3,(H,8,9);1-4H3,(H,8,9,10);1-3H3,(H2,7,8,9,10,11,12);4H,1-3H3,(H,7,8,9);1-4H3,(H,7,8);1-4H3;4H,1-3H3,(H,6,7);4H,1-3H3,(H,6,7);3H,1-2H3,(H,4,5,6)
InChIKeyBXULJVFFLJIIIU-UHFFFAOYSA-N
XLogP13.27
TPSA575.92 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001882.54
LogP ≤ 513.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide?
The IUPAC name of N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide (CID 157461486) is N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide.
What is the SMILES notation for N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide?
The canonical SMILES for N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide is C=C1N=C(C(C)(C)C)NO1.CC(=O)C(C)(C)C.CC(=O)NC(=O)C(C)(C)C.CC(=O)NS(=O)(=O)C(C)C.CC(C)(C)C(=O)NS(C)(=O)=O.CC(C)(C)C(=O)Nc1nn[nH]n1.CC(C)(C)c1ncn[nH]1.CC(C)S(=O)(=O)Nc1ccccn1.CC(C)S(=O)(=O)O.CC1=CC(C(C)(C)C)=NC1.CNC(=O)C(C)C.COC(=O)C=C(O)C(C)(C)C.Cc1cc(C(C)(C)C)on1.
What is the InChIKey of N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide?
The InChIKey is BXULJVFFLJIIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.C8H12N2O2S.C8H13NO.C8H14O3.C7H12N2O.C7H13NO2.C6H11N5O.C6H11N3.C6H13NO3S.C6H12O.C5H11NO3S.C5H11NO.C3H8O3S/c1-7-5-8(10-6-7)9(2,3)4;1-7(2)13(11,12)10-8-5-3-4-6-9-8;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6(9)5-7(10)11-4;1-5-8-6(9-10-5)7(2,3)4;1-5(9)8-6(10)7(2,3)4;1-6(2,3)4(12)7-5-8-10-11-9-5;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5(8)7-11(4,9)10;1-5(7)6(2,3)4;1-4(2)10(8,9)6-5(3)7;1-4(2)5(7)6-3;1-3(2)7(4,5)6/h5H,6H2,1-4H3;3-7H,1-2H3,(H,9,10);5H,1-4H3;5,9H,1-4H3;1H2,2-4H3,(H,8,9);1-4H3,(H,8,9,10);1-3H3,(H2,7,8,9,10,11,12);4H,1-3H3,(H,7,8,9);1-4H3,(H,7,8);1-4H3;4H,1-3H3,(H,6,7);4H,1-3H3,(H,6,7);3H,1-2H3,(H,4,5,6).
What are the key properties of N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide?
N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide has a molecular weight of 1882.54 g/mol, XLogP of 13.27, 10 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2,2-dimethylpropanamide;3-tert-butyl-5-methylidene-2H-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-2H-pyrrole;5-tert-butyl-1H-1,2,4-triazole;3,3-dimethylbutan-2-one;2,2-dimethyl-N-methylsulfonylpropanamide;N,2-dimethylpropanamide;2,2-dimethyl-N-(2H-tetrazol-5-yl)propanamide;methyl 3-hydroxy-4,4-dimethylpent-2-enoate;propane-2-sulfonic acid;N-propan-2-ylsulfonylacetamide;N-pyridin-2-ylpropane-2-sulfonamide is sourced from PubChem (CID 157461486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).