1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

C22H29N3O3S — CID 48964603

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 48964603) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
• PubChem CID: 48964603
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
• SMILES: CC(NC(=O)NCC1CCN(Cc2cccs2)CC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H29N3O3S/c1-16(18-4-5-20-21(13-18)28-11-10-27-20)24-22(26)23-14-17-6-8-25(9-7-17)15-19-3-2-12-29-19/h2-5,12-13,16-17H,6-11,14-15H2,1H3,(H2,23,24,26)
• InChIKey: PQAYAOPZJVBCBZ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (CID 48964603) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.

What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is CC(NC(=O)NCC1CCN(Cc2cccs2)CC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

The InChIKey is PQAYAOPZJVBCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16(18-4-5-20-21(13-18)28-11-10-27-20)24-22(26)23-14-17-6-8-25(9-7-17)15-19-3-2-12-29-19/h2-5,12-13,16-17H,6-11,14-15H2,1H3,(H2,23,24,26).

What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 415.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 48964603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).