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

C42H39N3O5S — CID 3402597

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

1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 3402597) has the molecular formula C42H39N3O5S and a molecular weight of 697.86 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 3402597
• Molecular Formula: C42H39N3O5S
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.26
• IUPAC Name: 1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CC1C(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)OC(c2cccc(NC(=O)NCc3ccccc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C42H39N3O5S/c1-28-36(27-51-42-45-37(31-14-7-3-8-15-31)39(50-42)32-16-9-4-10-17-32)48-40(49-38(28)33-22-20-30(26-46)21-23-33)34-18-11-19-35(24-34)44-41(47)43-25-29-12-5-2-6-13-29/h2-24,28,36,38,40,46H,25-27H2,1H3,(H2,43,44,47)
• InChIKey: YTFWIFYGOGBWSF-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 105.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 3402597) is 1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is CC1C(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)OC(c2cccc(NC(=O)NCc3ccccc3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is YTFWIFYGOGBWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O5S/c1-28-36(27-51-42-45-37(31-14-7-3-8-15-31)39(50-42)32-16-9-4-10-17-32)48-40(49-38(28)33-22-20-30(26-46)21-23-33)34-18-11-19-35(24-34)44-41(47)43-25-29-12-5-2-6-13-29/h2-24,28,36,38,40,46H,25-27H2,1H3,(H2,43,44,47).

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

1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 697.86 g/mol, XLogP of 9.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 3402597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).