1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea

C23H26ClN3O4 — CID 93308098

About 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea

1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea (PubChem CID 93308098) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea
• PubChem CID: 93308098
• Molecular Formula: C23H26ClN3O4
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.16
• IUPAC Name: 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea
• SMILES: CC(C)(C)NC(=O)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1
• InChI: InChI=1S/C23H26ClN3O4/c1-23(2,3)25-22(28)27(12-15-5-4-6-17(24)9-15)13-18-11-19(26-31-18)16-7-8-20-21(10-16)30-14-29-20/h4-10,18H,11-14H2,1-3H3,(H,25,28)/t18-/m1/s1
• InChIKey: JEYSFLGWVDYKHX-GOSISDBHSA-N
• XLogP: 4.57
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea?

The IUPAC name of 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea (CID 93308098) is 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea.

What is the SMILES notation for 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea?

The canonical SMILES for 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea is CC(C)(C)NC(=O)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1.

What is the InChIKey of 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea?

The InChIKey is JEYSFLGWVDYKHX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-23(2,3)25-22(28)27(12-15-5-4-6-17(24)9-15)13-18-11-19(26-31-18)16-7-8-20-21(10-16)30-14-29-20/h4-10,18H,11-14H2,1-3H3,(H,25,28)/t18-/m1/s1.

What are the key properties of 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea?

1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea has a molecular weight of 443.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea is sourced from PubChem (CID 93308098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).