1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C17H21N3O3S — CID 94047807

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 94047807) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• PubChem CID: 94047807
• Molecular Formula: C17H21N3O3S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.13
• IUPAC Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• SMILES: CCN(C[C@H]1COc2ccccc2O1)C(=O)NCc1csc(C)n1
• InChI: InChI=1S/C17H21N3O3S/c1-3-20(17(21)18-8-13-11-24-12(2)19-13)9-14-10-22-15-6-4-5-7-16(15)23-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,21)/t14-/m0/s1
• InChIKey: PPWTWJUCNAISLR-AWEZNQCLSA-N
• XLogP: 2.82
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 94047807) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is CCN(C[C@H]1COc2ccccc2O1)C(=O)NCc1csc(C)n1.

What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

The InChIKey is PPWTWJUCNAISLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-20(17(21)18-8-13-11-24-12(2)19-13)9-14-10-22-15-6-4-5-7-16(15)23-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,21)/t14-/m0/s1.

What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 347.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 94047807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).