1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

C36H33N3O5S — CID 6706392

About 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6706392) has the molecular formula C36H33N3O5S and a molecular weight of 619.74 g/mol. Its IUPAC name is 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6706392
• Molecular Formula: C36H33N3O5S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.21
• IUPAC Name: 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc([C@@H]2O[C@H](CSc3ccccn3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H33N3O5S/c40-23-25-9-11-26(12-10-25)33-22-32(24-45-34-8-4-5-21-37-34)43-35(44-33)27-13-15-28(16-14-27)38-36(41)39-29-17-19-31(20-18-29)42-30-6-2-1-3-7-30/h1-21,32-33,35,40H,22-24H2,(H2,38,39,41)/t32-,33+,35+/m0/s1
• InChIKey: UZNSQIBXBQNIHB-VUHKNJSWSA-N
• XLogP: 8.35
• TPSA: 101.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 6706392) is 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc([C@@H]2O[C@H](CSc3ccccn3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is UZNSQIBXBQNIHB-VUHKNJSWSA-N. The full InChI is InChI=1S/C36H33N3O5S/c40-23-25-9-11-26(12-10-25)33-22-32(24-45-34-8-4-5-21-37-34)43-35(44-33)27-13-15-28(16-14-27)38-36(41)39-29-17-19-31(20-18-29)42-30-6-2-1-3-7-30/h1-21,32-33,35,40H,22-24H2,(H2,38,39,41)/t32-,33+,35+/m0/s1.

What are the key properties of 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 619.74 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6706392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).