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

C33H30N4O4S — CID 4164486

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 4164486) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 4164486
• Molecular Formula: C33H30N4O4S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.20
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: CC1C(CSc2ccccn2)OC(c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C33H30N4O4S/c1-21-29(20-42-30-8-4-5-17-34-30)40-33(41-31(21)23-11-9-22(19-38)10-12-23)24-13-15-25(16-14-24)36-32(39)28-18-35-26-6-2-3-7-27(26)37-28/h2-18,21,29,31,33,38H,19-20H2,1H3,(H,36,39)
• InChIKey: NXCZQLVPBPVRIF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 4164486) is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is CC1C(CSc2ccccn2)OC(c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is NXCZQLVPBPVRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c1-21-29(20-42-30-8-4-5-17-34-30)40-33(41-31(21)23-11-9-22(19-38)10-12-23)24-13-15-25(16-14-24)36-32(39)28-18-35-26-6-2-3-7-27(26)37-28/h2-18,21,29,31,33,38H,19-20H2,1H3,(H,36,39).

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 578.69 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4164486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).