3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

C21H24ClN5O3 — CID 139011223

About 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 139011223) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
• PubChem CID: 139011223
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
• SMILES: Cn1ccnc1C(O)C1CCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)CC1
• InChI: InChI=1S/C21H24ClN5O3/c1-26-13-10-23-20(26)19(29)14-8-11-27(12-9-14)18(28)7-6-17-24-25-21(30-17)15-2-4-16(22)5-3-15/h2-5,10,13-14,19,29H,6-9,11-12H2,1H3
• InChIKey: KGLDZFWDNHQZMJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 97.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (CID 139011223) is 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is Cn1ccnc1C(O)C1CCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)CC1.

What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

The InChIKey is KGLDZFWDNHQZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-26-13-10-23-20(26)19(29)14-8-11-27(12-9-14)18(28)7-6-17-24-25-21(30-17)15-2-4-16(22)5-3-15/h2-5,10,13-14,19,29H,6-9,11-12H2,1H3.

What are the key properties of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?

3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 429.91 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 139011223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).