1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

C20H32N4O2S — CID 74736407

About 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (PubChem CID 74736407) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

• Compound Name: 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
• PubChem CID: 74736407
• Molecular Formula: C20H32N4O2S
• Molecular Weight: 392.57 g/mol
• Exact Mass: 392.22
• IUPAC Name: 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
• SMILES: COCC1CCCN1CC1CN2CCC1CC2CNC(=O)Nc1ccsc1
• InChI: InChI=1S/C20H32N4O2S/c1-26-13-18-3-2-6-23(18)11-16-12-24-7-4-15(16)9-19(24)10-21-20(25)22-17-5-8-27-14-17/h5,8,14-16,18-19H,2-4,6-7,9-13H2,1H3,(H2,21,22,25)
• InChIKey: YGYJZDJSMUWKQG-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.57
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?

The IUPAC name of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (CID 74736407) is 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.

What is the SMILES notation for 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?

The canonical SMILES for 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is COCC1CCCN1CC1CN2CCC1CC2CNC(=O)Nc1ccsc1.

What is the InChIKey of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?

The InChIKey is YGYJZDJSMUWKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-26-13-18-3-2-6-23(18)11-16-12-24-7-4-15(16)9-19(24)10-21-20(25)22-17-5-8-27-14-17/h5,8,14-16,18-19H,2-4,6-7,9-13H2,1H3,(H2,21,22,25).

What are the key properties of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?

1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea has a molecular weight of 392.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 74736407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).