3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

C30H30ClN7O4 — CID 167003034

About 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167003034) has the molecular formula C30H30ClN7O4 and a molecular weight of 588.07 g/mol. Its IUPAC name is 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 167003034
• Molecular Formula: C30H30ClN7O4
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.20
• IUPAC Name: 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc3c(c2)nc(CN2CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC2)n3C[C@@H]2CCO2)no1
• InChI: InChI=1S/C30H30ClN7O4/c31-21-4-1-19(2-5-21)15-26-32-11-7-28(34-26)41-22-8-12-37(13-9-22)18-27-33-24-16-20(29-35-30(39)42-36-29)3-6-25(24)38(27)17-23-10-14-40-23/h1-7,11,16,22-23H,8-10,12-15,17-18H2,(H,35,36,39)/t23-/m0/s1
• InChIKey: ZFTCKKAZQNHLAW-QHCPKHFHSA-N
• XLogP: 4.25
• TPSA: 124.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 167003034) is 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc3c(c2)nc(CN2CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC2)n3C[C@@H]2CCO2)no1.

What is the InChIKey of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is ZFTCKKAZQNHLAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30ClN7O4/c31-21-4-1-19(2-5-21)15-26-32-11-7-28(34-26)41-22-8-12-37(13-9-22)18-27-33-24-16-20(29-35-30(39)42-36-29)3-6-25(24)38(27)17-23-10-14-40-23/h1-7,11,16,22-23H,8-10,12-15,17-18H2,(H,35,36,39)/t23-/m0/s1.

What are the key properties of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 588.07 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167003034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).