(2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione

C32H45N3O3S — CID 159211150

About (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione

(2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione (PubChem CID 159211150) has the molecular formula C32H45N3O3S and a molecular weight of 551.80 g/mol. Its IUPAC name is (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
• PubChem CID: 159211150
• Molecular Formula: C32H45N3O3S
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.32
• IUPAC Name: (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
• SMILES: CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@@H](CC(C)C)C(=O)N3CCCC(COC)C3)ccc21
• InChI: InChI=1S/C32H45N3O3S/c1-6-26(7-2)35-29-13-12-24(17-28(29)33-31(35)19-27-11-9-15-39-27)30(36)18-25(16-22(3)4)32(37)34-14-8-10-23(20-34)21-38-5/h9,11-13,15,17,22-23,25-26H,6-8,10,14,16,18-21H2,1-5H3/t23?,25-/m1/s1
• InChIKey: KQMVUBLRDVPJER-XSWBTSGESA-N
• XLogP: 7.17
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?

The IUPAC name of (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione (CID 159211150) is (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione.

What is the SMILES notation for (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?

The canonical SMILES for (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@@H](CC(C)C)C(=O)N3CCCC(COC)C3)ccc21.

What is the InChIKey of (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?

The InChIKey is KQMVUBLRDVPJER-XSWBTSGESA-N. The full InChI is InChI=1S/C32H45N3O3S/c1-6-26(7-2)35-29-13-12-24(17-28(29)33-31(35)19-27-11-9-15-39-27)30(36)18-25(16-22(3)4)32(37)34-14-8-10-23(20-34)21-38-5/h9,11-13,15,17,22-23,25-26H,6-8,10,14,16,18-21H2,1-5H3/t23?,25-/m1/s1.

What are the key properties of (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?

(2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione has a molecular weight of 551.80 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-(methoxymethyl)piperidin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 159211150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).