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

C49H80N8O9S2 — CID 161311750

IUPACbis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1coccc1=O.CC(C)c1ncn[nH]1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C
InChIInChI=1S/C8H10O2.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.C5H9N3.2C5H11NO/c1-6(2)7-5-10-4-3-8(7)9;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/h3-6H,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)
InChIKeyVIZDUMLWDDHZGV-UHFFFAOYSA-N
MW989.36 g/mol
LogP11.17
Rot. Bonds8

About bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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 161311750) has the molecular formula C49H80N8O9S2 and a molecular weight of 989.36 g/mol. Its IUPAC name is bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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 CID161311750
Molecular FormulaC49H80N8O9S2
Molecular Weight989.36 g/mol
Exact Mass988.55
IUPAC Namebis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1coccc1=O.CC(C)c1ncn[nH]1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C
InChIInChI=1S/C8H10O2.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.C5H9N3.2C5H11NO/c1-6(2)7-5-10-4-3-8(7)9;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/h3-6H,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)
InChIKeyVIZDUMLWDDHZGV-UHFFFAOYSA-N
XLogP11.17
TPSA250.32 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.36
LogP ≤ 511.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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 161311750) is bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1coccc1=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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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 VIZDUMLWDDHZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.C5H9N3.2C5H11NO/c1-6(2)7-5-10-4-3-8(7)9;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/h3-6H,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).
What are the key properties of bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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 989.36 g/mol, XLogP of 11.17, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;3-propan-2-ylpyran-4-one;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 161311750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).