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

C49H81N9O9S2 — CID 159596148

IUPACbis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol
SMILESC=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1nn[nH]n1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1cocc(C(C)C)c1=O
InChIInChI=1S/C9H12O2.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.2C5H11NO.C4H8N4/c1-6(2)8-5-11-4-7(3)9(8)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;2*1-4(2)5(7)6-3;1-3(2)4-5-7-8-6-4/h4-6H,1-3H3;2*3-5,8H,1-2H3;4H,3H2,1-2H3,(H,7,8);3-4,8H,1-2H3;2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8)
InChIKeyMKWGRRNPQAITDQ-UHFFFAOYSA-N
MW1004.37 g/mol
LogP10.88
Rot. Bonds8

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

bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol (PubChem CID 159596148) has the molecular formula C49H81N9O9S2 and a molecular weight of 1004.37 g/mol. Its IUPAC name is bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol.

Molecular Properties

Compound Namebis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol
PubChem CID159596148
Molecular FormulaC49H81N9O9S2
Molecular Weight1004.37 g/mol
Exact Mass1003.56
IUPAC Namebis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol
SMILESC=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1nn[nH]n1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1cocc(C(C)C)c1=O
InChIInChI=1S/C9H12O2.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.2C5H11NO.C4H8N4/c1-6(2)8-5-11-4-7(3)9(8)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;2*1-4(2)5(7)6-3;1-3(2)4-5-7-8-6-4/h4-6H,1-3H3;2*3-5,8H,1-2H3;4H,3H2,1-2H3,(H,7,8);3-4,8H,1-2H3;2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8)
InChIKeyMKWGRRNPQAITDQ-UHFFFAOYSA-N
XLogP10.88
TPSA263.21 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.37
LogP ≤ 510.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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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;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol?
The IUPAC name of bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol (CID 159596148) is bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol.
What is the SMILES notation for bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol?
The canonical SMILES for bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol is C=C1N=C(C(C)C)NO1.CC(C)c1cc(O)co1.CC(C)c1cc(O)cs1.CC(C)c1nn[nH]n1.CC(C)c1nscc1O.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1cocc(C(C)C)c1=O.
What is the InChIKey of bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol?
The InChIKey is MKWGRRNPQAITDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C7H10O2.C7H10OS.C6H10N2O.C6H9NOS.2C5H11NO.C4H8N4/c1-6(2)8-5-11-4-7(3)9(8)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;2*1-4(2)5(7)6-3;1-3(2)4-5-7-8-6-4/h4-6H,1-3H3;2*3-5,8H,1-2H3;4H,3H2,1-2H3,(H,7,8);3-4,8H,1-2H3;2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8).
What are the key properties of bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol?
bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol has a molecular weight of 1004.37 g/mol, XLogP of 10.88, 8 rotatable bonds, 7 hydrogen bond donors, and 17 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;3-methyl-5-propan-2-ylpyran-4-one;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol is sourced from PubChem (CID 159596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).