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

C36H38N6O4S — CID 4600013

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

1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4600013) has the molecular formula C36H38N6O4S and a molecular weight of 650.81 g/mol. Its IUPAC name is 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4600013
• Molecular Formula: C36H38N6O4S
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.27
• IUPAC Name: 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CC1C(CSc2nnnn2C)OC(c2ccc(-c3ccccc3CNC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H38N6O4S/c1-24-32(23-47-36-39-40-41-42(36)2)45-34(46-33(24)28-14-12-26(22-43)13-15-28)29-18-16-27(17-19-29)31-11-7-6-10-30(31)21-38-35(44)37-20-25-8-4-3-5-9-25/h3-19,24,32-34,43H,20-23H2,1-2H3,(H2,37,38,44)
• InChIKey: TWFJUXAOVQCJQC-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4600013) is 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CC1C(CSc2nnnn2C)OC(c2ccc(-c3ccccc3CNC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is TWFJUXAOVQCJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O4S/c1-24-32(23-47-36-39-40-41-42(36)2)45-34(46-33(24)28-14-12-26(22-43)13-15-28)29-18-16-27(17-19-29)31-11-7-6-10-30(31)21-38-35(44)37-20-25-8-4-3-5-9-25/h3-19,24,32-34,43H,20-23H2,1-2H3,(H2,37,38,44).

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

1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 650.81 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4600013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).