N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

C42H38N4O5S — CID 5018976

About N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 5018976) has the molecular formula C42H38N4O5S and a molecular weight of 710.86 g/mol. Its IUPAC name is N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 5018976
• Molecular Formula: C42H38N4O5S
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.26
• IUPAC Name: N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CNC(=O)c5cnc6ccccc6n5)c4)c3)O2)cc1
• InChI: InChI=1S/C42H38N4O5S/c1-27(48)45-34-16-18-36(19-17-34)52-26-35-22-40(30-14-12-28(25-47)13-15-30)51-42(50-35)33-9-5-8-32(21-33)31-7-4-6-29(20-31)23-44-41(49)39-24-43-37-10-2-3-11-38(37)46-39/h2-21,24,35,40,42,47H,22-23,25-26H2,1H3,(H,44,49)(H,45,48)
• InChIKey: MCWJDBVAZVTKQN-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 5018976) is N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CNC(=O)c5cnc6ccccc6n5)c4)c3)O2)cc1.

What is the InChIKey of N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The InChIKey is MCWJDBVAZVTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O5S/c1-27(48)45-34-16-18-36(19-17-34)52-26-35-22-40(30-14-12-28(25-47)13-15-30)51-42(50-35)33-9-5-8-32(21-33)31-7-4-6-29(20-31)23-44-41(49)39-24-43-37-10-2-3-11-38(37)46-39/h2-21,24,35,40,42,47H,22-23,25-26H2,1H3,(H,44,49)(H,45,48).

What are the key properties of N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 710.86 g/mol, XLogP of 8.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 5018976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).