1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide

C24H26N4O4S — CID 41282914

About 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide

1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide (PubChem CID 41282914) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
• PubChem CID: 41282914
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
• SMILES: C[C@@H](SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H26N4O4S/c1-15(23-26-18-4-2-3-5-19(18)27-23)33-13-22(29)28-10-8-16(9-11-28)24(30)25-17-6-7-20-21(12-17)32-14-31-20/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,25,30)(H,26,27)/t15-/m1/s1
• InChIKey: GZZAYKLNVFWMBY-OAHLLOKOSA-N
• XLogP: 3.96
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide (CID 41282914) is 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide is C[C@@H](SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2[nH]1.

What is the InChIKey of 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

The InChIKey is GZZAYKLNVFWMBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15(23-26-18-4-2-3-5-19(18)27-23)33-13-22(29)28-10-8-16(9-11-28)24(30)25-17-6-7-20-21(12-17)32-14-31-20/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,25,30)(H,26,27)/t15-/m1/s1.

What are the key properties of 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 41282914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).