1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C48H43N3O5S — CID 4170915

About 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4170915) has the molecular formula C48H43N3O5S and a molecular weight of 773.96 g/mol. Its IUPAC name is 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4170915
• Molecular Formula: C48H43N3O5S
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.29
• IUPAC Name: 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1ccccc1-c1ccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C48H43N3O5S/c52-31-34-20-22-36(23-21-34)43-28-41(32-57-48-51-44(37-14-6-2-7-15-37)45(56-48)38-16-8-3-9-17-38)54-46(55-43)39-26-24-35(25-27-39)42-19-11-10-18-40(42)30-50-47(53)49-29-33-12-4-1-5-13-33/h1-27,41,43,46,52H,28-32H2,(H2,49,50,53)
• InChIKey: REUPBSVHIHJOQS-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 105.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4170915) is 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1ccccc1-c1ccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is REUPBSVHIHJOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3O5S/c52-31-34-20-22-36(23-21-34)43-28-41(32-57-48-51-44(37-14-6-2-7-15-37)45(56-48)38-16-8-3-9-17-38)54-46(55-43)39-26-24-35(25-27-39)42-19-11-10-18-40(42)30-50-47(53)49-29-33-12-4-1-5-13-33/h1-27,41,43,46,52H,28-32H2,(H2,49,50,53).

What are the key properties of 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 773.96 g/mol, XLogP of 10.51, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4170915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).