N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide

C27H34N4O4 — CID 40927621

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 40927621) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
• PubChem CID: 40927621
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
• SMILES: CC(C)[C@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C27H34N4O4/c1-18(2)26(19-8-9-23-24(16-19)35-15-5-14-34-23)29-25(32)17-30-12-10-20(11-13-30)31-22-7-4-3-6-21(22)28-27(31)33/h3-4,6-9,16,18,20,26H,5,10-15,17H2,1-2H3,(H,28,33)(H,29,32)/t26-/m0/s1
• InChIKey: ATJKKKYWGAHCCM-SANMLTNESA-N
• XLogP: 3.64
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (CID 40927621) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is CC(C)[C@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

The InChIKey is ATJKKKYWGAHCCM-SANMLTNESA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18(2)26(19-8-9-23-24(16-19)35-15-5-14-34-23)29-25(32)17-30-12-10-20(11-13-30)31-22-7-4-3-6-21(22)28-27(31)33/h3-4,6-9,16,18,20,26H,5,10-15,17H2,1-2H3,(H,28,33)(H,29,32)/t26-/m0/s1.

What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 478.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 40927621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).