[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C25H30ClN5O — CID 124815112

About [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124815112) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• PubChem CID: 124815112
• Molecular Formula: C25H30ClN5O
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.21
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• SMILES: Cn1c(CN2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)nc2ccccc21
• InChI: InChI=1S/C25H30ClN5O/c1-28-23-10-3-2-9-22(23)27-24(28)18-29-11-5-6-19(17-29)25(32)31-14-12-30(13-15-31)21-8-4-7-20(26)16-21/h2-4,7-10,16,19H,5-6,11-15,17-18H2,1H3/t19-/m0/s1
• InChIKey: ZJIZGIKHXZSVRM-IBGZPJMESA-N
• XLogP: 3.79
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124815112) is [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is Cn1c(CN2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)nc2ccccc21.

What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The InChIKey is ZJIZGIKHXZSVRM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-28-23-10-3-2-9-22(23)27-24(28)18-29-11-5-6-19(17-29)25(32)31-14-12-30(13-15-31)21-8-4-7-20(26)16-21/h2-4,7-10,16,19H,5-6,11-15,17-18H2,1H3/t19-/m0/s1.

What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 452.00 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124815112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).