[5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate

C112H91N17O16S5 — CID 158150671

About [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate

[5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 158150671) has the molecular formula C112H91N17O16S5 and a molecular weight of 2091.40 g/mol. Its IUPAC name is [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

• Compound Name: [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate
• PubChem CID: 158150671
• Molecular Formula: C112H91N17O16S5
• Molecular Weight: 2091.40 g/mol
• Exact Mass: 2089.54
• IUPAC Name: [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate
• SMILES: CC(=O)[C@@H](CCO)Cc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1.CN1CCC(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)C1=O.CN1CCC(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)C1=O.COC(=O)CCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1.Cc1ccc(CCc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)c(C)c1
• InChI: InChI=1S/C26H21N3O2S.2C22H18N4O3S.C22H19N3O4S.C20H15N3O4S/c1-16-8-9-18(17(2)14-16)11-13-23-28-29-25(31-23)24(30)26-27-21-12-10-20(15-22(21)32-26)19-6-4-3-5-7-19;2*1-26-10-9-15(22(26)28)12-18-24-25-20(29-18)19(27)21-23-16-8-7-14(11-17(16)30-21)13-5-3-2-4-6-13;1-13(27)15(9-10-26)12-19-24-25-21(29-19)20(28)22-23-17-8-7-16(11-18(17)30-22)14-5-3-2-4-6-14;1-26-17(24)10-9-16-22-23-19(27-16)18(25)20-21-14-8-7-13(11-15(14)28-20)12-5-3-2-4-6-12/h3-10,12,14-15H,11,13H2,1-2H3;2*2-8,11,15H,9-10,12H2,1H3;2-8,11,15,26H,9-10,12H2,1H3;2-8,11H,9-10H2,1H3/t;;;15-;/m...0./s1
• InChIKey: FVBJZPWFZDKIBY-XTUFBPCPSA-N
• XLogP: 20.57
• TPSA: 448.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.40
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate?

The IUPAC name of [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 158150671) is [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate.

What is the SMILES notation for [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate?

The canonical SMILES for [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate is CC(=O)[C@@H](CCO)Cc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1.CN1CCC(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)C1=O.CN1CCC(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)C1=O.COC(=O)CCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1.Cc1ccc(CCc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)c(C)c1.

What is the InChIKey of [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate?

The InChIKey is FVBJZPWFZDKIBY-XTUFBPCPSA-N. The full InChI is InChI=1S/C26H21N3O2S.2C22H18N4O3S.C22H19N3O4S.C20H15N3O4S/c1-16-8-9-18(17(2)14-16)11-13-23-28-29-25(31-23)24(30)26-27-21-12-10-20(15-22(21)32-26)19-6-4-3-5-7-19;2*1-26-10-9-15(22(26)28)12-18-24-25-20(29-18)19(27)21-23-16-8-7-14(11-17(16)30-21)13-5-3-2-4-6-13;1-13(27)15(9-10-26)12-19-24-25-21(29-19)20(28)22-23-17-8-7-16(11-18(17)30-22)14-5-3-2-4-6-14;1-26-17(24)10-9-16-22-23-19(27-16)18(25)20-21-14-8-7-13(11-15(14)28-20)12-5-3-2-4-6-12/h3-10,12,14-15H,11,13H2,1-2H3;2*2-8,11,15H,9-10,12H2,1H3;2-8,11,15,26H,9-10,12H2,1H3;2-8,11H,9-10H2,1H3/t;;;15-;/m...0./s1.

What are the key properties of [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate?

[5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 2091.40 g/mol, XLogP of 20.57, 30 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(2,4-dimethylphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone;(3S)-5-hydroxy-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pentan-2-one;bis(1-methyl-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one);methyl 3-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 158150671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).