1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea

C20H21N3O5 — CID 51446275

About 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea

1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 51446275) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea
• PubChem CID: 51446275
• Molecular Formula: C20H21N3O5
• Molecular Weight: 383.40 g/mol
• Exact Mass: 383.15
• IUPAC Name: 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc1C
• InChI: InChI=1S/C20H21N3O5/c1-12-3-4-14(7-13(12)2)22-19(24)21-9-16-10-23(20(25)28-16)15-5-6-17-18(8-15)27-11-26-17/h3-8,16H,9-11H2,1-2H3,(H2,21,22,24)/t16-/m0/s1
• InChIKey: XUETYSDOTDTAMM-INIZCTEOSA-N
• XLogP: 3.18
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.40
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea?

The IUPAC name of 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea (CID 51446275) is 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea.

What is the SMILES notation for 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea?

The canonical SMILES for 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc1C.

What is the InChIKey of 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea?

The InChIKey is XUETYSDOTDTAMM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-3-4-14(7-13(12)2)22-19(24)21-9-16-10-23(20(25)28-16)15-5-6-17-18(8-15)27-11-26-17/h3-8,16H,9-11H2,1-2H3,(H2,21,22,24)/t16-/m0/s1.

What are the key properties of 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea?

1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 383.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 51446275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).