1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C37H38N4O5S — CID 5182426

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

1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 5182426) has the molecular formula C37H38N4O5S and a molecular weight of 650.80 g/mol. Its IUPAC name is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 5182426
• Molecular Formula: C37H38N4O5S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.26
• IUPAC Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: CC1C(CSc2nccn2C)OC(c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H38N4O5S/c1-25-33(24-47-37-38-20-21-41(37)2)45-35(46-34(25)28-12-10-27(23-42)11-13-28)29-14-8-26(9-15-29)22-39-36(43)40-30-16-18-32(19-17-30)44-31-6-4-3-5-7-31/h3-21,25,33-35,42H,22-24H2,1-2H3,(H2,39,40,43)
• InChIKey: PTDNMWZKXBNOJR-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 5182426) is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is CC1C(CSc2nccn2C)OC(c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is PTDNMWZKXBNOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O5S/c1-25-33(24-47-37-38-20-21-41(37)2)45-35(46-34(25)28-12-10-27(23-42)11-13-28)29-14-8-26(9-15-29)22-39-36(43)40-30-16-18-32(19-17-30)44-31-6-4-3-5-7-31/h3-21,25,33-35,42H,22-24H2,1-2H3,(H2,39,40,43).

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

1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 650.80 g/mol, XLogP of 7.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 5182426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).