1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one

C23H29ClN4O3 — CID 52516749

About 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one

1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 52516749) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
• PubChem CID: 52516749
• Molecular Formula: C23H29ClN4O3
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.19
• IUPAC Name: 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC[C@H](C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)C1
• InChI: InChI=1S/C23H29ClN4O3/c1-2-5-20(29)27-12-4-7-18(15-27)23(30)28-13-3-6-17(14-28)22-25-21(26-31-22)16-8-10-19(24)11-9-16/h8-11,17-18H,2-7,12-15H2,1H3/t17-,18-/m0/s1
• InChIKey: MCDPNPPQMRDJNF-ROUUACIJSA-N
• XLogP: 4.13
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?

The IUPAC name of 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 52516749) is 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H](C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)C1.

What is the InChIKey of 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?

The InChIKey is MCDPNPPQMRDJNF-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-2-5-20(29)27-12-4-7-18(15-27)23(30)28-13-3-6-17(14-28)22-25-21(26-31-22)16-8-10-19(24)11-9-16/h8-11,17-18H,2-7,12-15H2,1H3/t17-,18-/m0/s1.

What are the key properties of 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?

1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 444.96 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 52516749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).