3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane

C31H33ClN6O4 — CID 178060388

About 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane

3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane (PubChem CID 178060388) has the molecular formula C31H33ClN6O4 and a molecular weight of 589.10 g/mol. Its IUPAC name is 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane
• PubChem CID: 178060388
• Molecular Formula: C31H33ClN6O4
• Molecular Weight: 589.10 g/mol
• Exact Mass: 588.23
• IUPAC Name: 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane
• SMILES: CC.Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cn3)O4)CC2)nc2ccc(-c3noc(=O)[nH]3)cc21
• InChI: InChI=1S/C29H27ClN6O4.C2H6/c1-29(24-9-7-19(30)15-31-24)38-23-5-3-4-20(26(23)39-29)17-10-12-36(13-11-17)16-25-32-21-8-6-18(14-22(21)35(25)2)27-33-28(37)40-34-27;1-2/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,33,34,37);1-2H3
• InChIKey: XZXHXPINOMRCNQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane?

The IUPAC name of 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane (CID 178060388) is 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane.

What is the SMILES notation for 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane?

The canonical SMILES for 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane is CC.Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cn3)O4)CC2)nc2ccc(-c3noc(=O)[nH]3)cc21.

What is the InChIKey of 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane?

The InChIKey is XZXHXPINOMRCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O4.C2H6/c1-29(24-9-7-19(30)15-31-24)38-23-5-3-4-20(26(23)39-29)17-10-12-36(13-11-17)16-25-32-21-8-6-18(14-22(21)35(25)2)27-33-28(37)40-34-27;1-2/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,33,34,37);1-2H3.

What are the key properties of 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane?

3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane has a molecular weight of 589.10 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane is sourced from PubChem (CID 178060388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).