N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C36H34N4O5S — CID 4052939

About N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 4052939) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 4052939
• Molecular Formula: C36H34N4O5S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.22
• IUPAC Name: N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: CC(=O)Nc1ccc(SCC2OC(c3cccc(NC(=O)c4cnc5ccccc5n4)c3)OC(c3ccc(CO)cc3)C2C)cc1
• InChI: InChI=1S/C36H34N4O5S/c1-22-33(21-46-29-16-14-27(15-17-29)38-23(2)42)44-36(45-34(22)25-12-10-24(20-41)11-13-25)26-6-5-7-28(18-26)39-35(43)32-19-37-30-8-3-4-9-31(30)40-32/h3-19,22,33-34,36,41H,20-21H2,1-2H3,(H,38,42)(H,39,43)
• InChIKey: HKAXCLMRYSZQGQ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 4052939) is N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is CC(=O)Nc1ccc(SCC2OC(c3cccc(NC(=O)c4cnc5ccccc5n4)c3)OC(c3ccc(CO)cc3)C2C)cc1.

What is the InChIKey of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is HKAXCLMRYSZQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-22-33(21-46-29-16-14-27(15-17-29)38-23(2)42)44-36(45-34(22)25-12-10-24(20-41)11-13-25)26-6-5-7-28(18-26)39-35(43)32-19-37-30-8-3-4-9-31(30)40-32/h3-19,22,33-34,36,41H,20-21H2,1-2H3,(H,38,42)(H,39,43).

What are the key properties of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 634.76 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4052939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).