[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C23H35N5O — CID 124805524

About [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 124805524) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
• PubChem CID: 124805524
• Molecular Formula: C23H35N5O
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.28
• IUPAC Name: [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
• SMILES: CCn1c(CN2CCC[C@H](C(=O)N3CCN(C(C)C)CC3)C2)nc2ccccc21
• InChI: InChI=1S/C23H35N5O/c1-4-28-21-10-6-5-9-20(21)24-22(28)17-25-11-7-8-19(16-25)23(29)27-14-12-26(13-15-27)18(2)3/h5-6,9-10,18-19H,4,7-8,11-17H2,1-3H3/t19-/m0/s1
• InChIKey: KCEDPKKNXPQMEV-IBGZPJMESA-N
• XLogP: 2.82
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 124805524) is [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CCn1c(CN2CCC[C@H](C(=O)N3CCN(C(C)C)CC3)C2)nc2ccccc21.

What is the InChIKey of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The InChIKey is KCEDPKKNXPQMEV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N5O/c1-4-28-21-10-6-5-9-20(21)24-22(28)17-25-11-7-8-19(16-25)23(29)27-14-12-26(13-15-27)18(2)3/h5-6,9-10,18-19H,4,7-8,11-17H2,1-3H3/t19-/m0/s1.

What are the key properties of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 397.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 124805524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).