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

C40H38N6O5S — CID 5046824

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

1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 5046824) has the molecular formula C40H38N6O5S and a molecular weight of 714.85 g/mol. Its IUPAC name is 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 5046824
• Molecular Formula: C40H38N6O5S
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.26
• IUPAC Name: 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O1
• InChI: InChI=1S/C40H38N6O5S/c1-46-40(43-44-45-46)52-26-36-23-37(29-15-13-27(25-47)14-16-29)51-38(50-36)32-10-6-9-31(22-32)30-8-5-7-28(21-30)24-41-39(48)42-33-17-19-35(20-18-33)49-34-11-3-2-4-12-34/h2-22,36-38,47H,23-26H2,1H3,(H2,41,42,48)
• InChIKey: NVXQWQWADUYFNQ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 132.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 5046824) is 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O1.

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

The InChIKey is NVXQWQWADUYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O5S/c1-46-40(43-44-45-46)52-26-36-23-37(29-15-13-27(25-47)14-16-29)51-38(50-36)32-10-6-9-31(22-32)30-8-5-7-28(21-30)24-41-39(48)42-33-17-19-35(20-18-33)49-34-11-3-2-4-12-34/h2-22,36-38,47H,23-26H2,1H3,(H2,41,42,48).

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

1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 714.85 g/mol, XLogP of 7.82, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 5046824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).