ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C27H40N4O2S — CID 176976586

About ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 176976586) has the molecular formula C27H40N4O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 176976586
• Molecular Formula: C27H40N4O2S
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.29
• IUPAC Name: ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• SMILES: CC.CC.Cc1ncsc1-c1ccc(-c2cnc(C3CC(O)CN3C(=O)C(C)C(C)C)[nH]2)cc1
• InChI: InChI=1S/C23H28N4O2S.2C2H6/c1-13(2)14(3)23(29)27-11-18(28)9-20(27)22-24-10-19(26-22)16-5-7-17(8-6-16)21-15(4)25-12-30-21;2*1-2/h5-8,10,12-14,18,20,28H,9,11H2,1-4H3,(H,24,26);2*1-2H3
• InChIKey: OCXDZNHDOLGLHA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 176976586) is ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

What is the SMILES notation for ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The canonical SMILES for ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC.CC.Cc1ncsc1-c1ccc(-c2cnc(C3CC(O)CN3C(=O)C(C)C(C)C)[nH]2)cc1.

What is the InChIKey of ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The InChIKey is OCXDZNHDOLGLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.2C2H6/c1-13(2)14(3)23(29)27-11-18(28)9-20(27)22-24-10-19(26-22)16-5-7-17(8-6-16)21-15(4)25-12-30-21;2*1-2/h5-8,10,12-14,18,20,28H,9,11H2,1-4H3,(H,24,26);2*1-2H3.

What are the key properties of ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 484.71 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 176976586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).