1-(1-adamantyl)-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

C45H47N3O5S — CID 5097585

About 1-(1-adamantyl)-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-(1-adamantyl)-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 5097585) has the molecular formula C45H47N3O5S and a molecular weight of 741.95 g/mol. Its IUPAC name is 1-(1-adamantyl)-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-(1-adamantyl)-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: 5097585
• Molecular Formula: C45H47N3O5S
• Molecular Weight: 741.95 g/mol
• Exact Mass: 741.32
• IUPAC Name: 1-(1-adamantyl)-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)NC34CC5CC(CC(C5)C3)C4)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C45H47N3O5S/c1-28-38(27-54-44-47-39(33-9-4-2-5-10-33)41(53-44)34-11-6-3-7-12-34)51-42(52-40(28)35-17-15-29(26-49)16-18-35)36-13-8-14-37(22-36)46-43(50)48-45-23-30-19-31(24-45)21-32(20-30)25-45/h2-18,22,28,30-32,38,40,42,49H,19-21,23-27H2,1H3,(H2,46,48,50)
• InChIKey: JXUKGQKXKOAQIT-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 105.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.95
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-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-(1-adamantyl)-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 5097585) is 1-(1-adamantyl)-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-(1-adamantyl)-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-(1-adamantyl)-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)NC34CC5CC(CC(C5)C3)C4)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-(1-adamantyl)-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 JXUKGQKXKOAQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O5S/c1-28-38(27-54-44-47-39(33-9-4-2-5-10-33)41(53-44)34-11-6-3-7-12-34)51-42(52-40(28)35-17-15-29(26-49)16-18-35)36-13-8-14-37(22-36)46-43(50)48-45-23-30-19-31(24-45)21-32(20-30)25-45/h2-18,22,28,30-32,38,40,42,49H,19-21,23-27H2,1H3,(H2,46,48,50).

What are the key properties of 1-(1-adamantyl)-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-(1-adamantyl)-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 741.95 g/mol, XLogP of 10.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-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 5097585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).