1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea

C21H31N3O3S — CID 78888450

About 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea

1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea (PubChem CID 78888450) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea
• PubChem CID: 78888450
• Molecular Formula: C21H31N3O3S
• Molecular Weight: 405.56 g/mol
• Exact Mass: 405.21
• IUPAC Name: 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea
• SMILES: COCCN(Cc1ccco1)C(=O)NCC(c1cccs1)N1CCC(C)CC1
• InChI: InChI=1S/C21H31N3O3S/c1-17-7-9-23(10-8-17)19(20-6-4-14-28-20)15-22-21(25)24(11-13-26-2)16-18-5-3-12-27-18/h3-6,12,14,17,19H,7-11,13,15-16H2,1-2H3,(H,22,25)
• InChIKey: PLHRWRRUCTYJML-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea?

The IUPAC name of 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea (CID 78888450) is 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea.

What is the SMILES notation for 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea?

The canonical SMILES for 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea is COCCN(Cc1ccco1)C(=O)NCC(c1cccs1)N1CCC(C)CC1.

What is the InChIKey of 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea?

The InChIKey is PLHRWRRUCTYJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-17-7-9-23(10-8-17)19(20-6-4-14-28-20)15-22-21(25)24(11-13-26-2)16-18-5-3-12-27-18/h3-6,12,14,17,19H,7-11,13,15-16H2,1-2H3,(H,22,25).

What are the key properties of 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea?

1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea has a molecular weight of 405.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 78888450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).