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

C51H88N8O10S2 — CID 157251713

IUPACbis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole
SMILESC.C.C=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1cocc(O)c1=O.CC(C)c1ncn[nH]1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C
InChIInChI=1S/C8H10O3.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.C5H9N3.2C5H11NO.2CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-3-6(8)4-9-7;1-4(2)6-7-5(3)9-8-6;1-4(2)6-5(8)3-9-7-6;1-4(2)5-6-3-7-8-5;2*1-4(2)5(7)6-3;;/h3-5,9H,1-2H3;2*3-5,8H,1-2H3;4H,3H2,1-2H3,(H,7,8);3-4,8H,1-2H3;3-4H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7);2*1H4
InChIKeyAWKOFTKNSSWUIY-UHFFFAOYSA-N
MW1037.44 g/mol
LogP12.15
Rot. Bonds8

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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 157251713) has the molecular formula C51H88N8O10S2 and a molecular weight of 1037.44 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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Namebis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole
PubChem CID157251713
Molecular FormulaC51H88N8O10S2
Molecular Weight1037.44 g/mol
Exact Mass1036.61
IUPAC Namebis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole
SMILESC.C.C=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1cocc(O)c1=O.CC(C)c1ncn[nH]1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C
InChIInChI=1S/C8H10O3.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.C5H9N3.2C5H11NO.2CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-3-6(8)4-9-7;1-4(2)6-7-5(3)9-8-6;1-4(2)6-5(8)3-9-7-6;1-4(2)5-6-3-7-8-5;2*1-4(2)5(7)6-3;;/h3-5,9H,1-2H3;2*3-5,8H,1-2H3;4H,3H2,1-2H3,(H,7,8);3-4,8H,1-2H3;3-4H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7);2*1H4
InChIKeyAWKOFTKNSSWUIY-UHFFFAOYSA-N
XLogP12.15
TPSA270.55 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.44
LogP ≤ 512.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole with MolForge

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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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole (CID 157251713) 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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole is C.C.C=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1cocc(O)c1=O.CC(C)c1ncn[nH]1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C.
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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is AWKOFTKNSSWUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.C5H9N3.2C5H11NO.2CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-3-6(8)4-9-7;1-4(2)6-7-5(3)9-8-6;1-4(2)6-5(8)3-9-7-6;1-4(2)5-6-3-7-8-5;2*1-4(2)5(7)6-3;;/h3-5,9H,1-2H3;2*3-5,8H,1-2H3;4H,3H2,1-2H3,(H,7,8);3-4,8H,1-2H3;3-4H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7);2*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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 1037.44 g/mol, XLogP of 12.15, 8 rotatable bonds, 8 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;5-propan-2-ylfuran-3-ol;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol;5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 157251713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).