3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C17H25N5O2 — CID 129473948

About 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 129473948) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
• PubChem CID: 129473948
• Molecular Formula: C17H25N5O2
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.20
• IUPAC Name: 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
• SMILES: CO[C@@H](C)c1noc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)n1
• InChI: InChI=1S/C17H25N5O2/c1-11(23-2)16-20-15(24-21-16)10-22-9-5-8-14(22)17-18-12-6-3-4-7-13(12)19-17/h11,14H,3-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: BBDFIBYQAYFMRP-FZMZJTMJSA-N
• XLogP: 2.72
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 129473948) is 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is CO[C@@H](C)c1noc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)n1.

What is the InChIKey of 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?

The InChIKey is BBDFIBYQAYFMRP-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11(23-2)16-20-15(24-21-16)10-22-9-5-8-14(22)17-18-12-6-3-4-7-13(12)19-17/h11,14H,3-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1.

What are the key properties of 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?

3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 331.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 129473948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).