3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

C18H25N3O2S — CID 50953699

About 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 50953699) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 50953699
• Molecular Formula: C18H25N3O2S
• Molecular Weight: 347.48 g/mol
• Exact Mass: 347.17
• IUPAC Name: 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• SMILES: CCc1nccn1CCC(=O)N1CC[C@@H](c2sccc2C)[C@H](O)C1
• InChI: InChI=1S/C18H25N3O2S/c1-3-16-19-7-10-20(16)9-5-17(23)21-8-4-14(15(22)12-21)18-13(2)6-11-24-18/h6-7,10-11,14-15,22H,3-5,8-9,12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: BPZFJWDCAHUOLI-HUUCEWRRSA-N
• XLogP: 2.58
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.48
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one (CID 50953699) is 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one is CCc1nccn1CCC(=O)N1CC[C@@H](c2sccc2C)[C@H](O)C1.

What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?

The InChIKey is BPZFJWDCAHUOLI-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-16-19-7-10-20(16)9-5-17(23)21-8-4-14(15(22)12-21)18-13(2)6-11-24-18/h6-7,10-11,14-15,22H,3-5,8-9,12H2,1-2H3/t14-,15-/m1/s1.

What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?

3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 347.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 50953699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).