butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate

C97H158N16O15S2 — CID 160688976

IUPACbutan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate
SMILESCC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CCC(C)=O.CNC(C)=O.CNC(C)=O.COC(=O)c1ccccn1.COC(C)=O.COC(C)=O.COc1cc(-c2csc(C(C)(C)C)n2)cc(OC)c1OC.Cc1csc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C16H21NO3S.C8H14N2.C8H13NS.3C7H12N2.C7H7NO2.3C7H11NO.C4H8O.2C3H7NO.2C3H6O2/c1-16(2,3)15-17-11(9-21-15)10-7-12(18-4)14(20-6)13(8-10)19-5;1-8(2,3)7-9-5-6-10(7)4;1-6-5-10-7(9-6)8(2,3)4;3*1-7(2,3)6-8-4-5-9-6;1-10-7(9)6-4-2-3-5-8-6;3*1-7(2,3)6-8-4-5-9-6;1-3-4(2)5;2*1-3(5)4-2;2*1-3(4)5-2/h7-9H,1-6H3;5-6H,1-4H3;5H,1-4H3;3*4-5H,1-3H3,(H,8,9);2-5H,1H3;3*4-5H,1-3H3;3H2,1-2H3;2*1-2H3,(H,4,5);2*1-2H3
InChIKeyRPDWEMOTQVOAEK-UHFFFAOYSA-N
MW1852.56 g/mol
LogP21.35
Rot. Bonds6

About butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate

butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate (PubChem CID 160688976) has the molecular formula C97H158N16O15S2 and a molecular weight of 1852.56 g/mol. Its IUPAC name is butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate.

Molecular Properties

Compound Namebutan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate
PubChem CID160688976
Molecular FormulaC97H158N16O15S2
Molecular Weight1852.56 g/mol
Exact Mass1851.15
IUPAC Namebutan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate
SMILESCC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CCC(C)=O.CNC(C)=O.CNC(C)=O.COC(=O)c1ccccn1.COC(C)=O.COC(C)=O.COc1cc(-c2csc(C(C)(C)C)n2)cc(OC)c1OC.Cc1csc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C16H21NO3S.C8H14N2.C8H13NS.3C7H12N2.C7H7NO2.3C7H11NO.C4H8O.2C3H7NO.2C3H6O2/c1-16(2,3)15-17-11(9-21-15)10-7-12(18-4)14(20-6)13(8-10)19-5;1-8(2,3)7-9-5-6-10(7)4;1-6-5-10-7(9-6)8(2,3)4;3*1-7(2,3)6-8-4-5-9-6;1-10-7(9)6-4-2-3-5-8-6;3*1-7(2,3)6-8-4-5-9-6;1-3-4(2)5;2*1-3(5)4-2;2*1-3(4)5-2/h7-9H,1-6H3;5-6H,1-4H3;5H,1-4H3;3*4-5H,1-3H3,(H,8,9);2-5H,1H3;3*4-5H,1-3H3;3H2,1-2H3;2*1-2H3,(H,4,5);2*1-2H3
InChIKeyRPDWEMOTQVOAEK-UHFFFAOYSA-N
XLogP21.35
TPSA402.48 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds6
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.56
LogP ≤ 521.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate?
The IUPAC name of butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate (CID 160688976) is butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate.
What is the SMILES notation for butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate?
The canonical SMILES for butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate is CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CCC(C)=O.CNC(C)=O.CNC(C)=O.COC(=O)c1ccccn1.COC(C)=O.COC(C)=O.COc1cc(-c2csc(C(C)(C)C)n2)cc(OC)c1OC.Cc1csc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C.
What is the InChIKey of butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate?
The InChIKey is RPDWEMOTQVOAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S.C8H14N2.C8H13NS.3C7H12N2.C7H7NO2.3C7H11NO.C4H8O.2C3H7NO.2C3H6O2/c1-16(2,3)15-17-11(9-21-15)10-7-12(18-4)14(20-6)13(8-10)19-5;1-8(2,3)7-9-5-6-10(7)4;1-6-5-10-7(9-6)8(2,3)4;3*1-7(2,3)6-8-4-5-9-6;1-10-7(9)6-4-2-3-5-8-6;3*1-7(2,3)6-8-4-5-9-6;1-3-4(2)5;2*1-3(5)4-2;2*1-3(4)5-2/h7-9H,1-6H3;5-6H,1-4H3;5H,1-4H3;3*4-5H,1-3H3,(H,8,9);2-5H,1H3;3*4-5H,1-3H3;3H2,1-2H3;2*1-2H3,(H,4,5);2*1-2H3.
What are the key properties of butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate?
butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate has a molecular weight of 1852.56 g/mol, XLogP of 21.35, 6 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;2-tert-butyl-4-methyl-1,3-thiazole;tris(2-tert-butyl-1,3-oxazole);2-tert-butyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole;bis(N-methylacetamide);methyl acetate;methyl pyridine-2-carboxylate is sourced from PubChem (CID 160688976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).