N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide

C34H36N4O5S — CID 3953439

About N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 3953439) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 3953439
• Molecular Formula: C34H36N4O5S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.24
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)Nc1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H36N4O5S/c35-28-9-1-2-10-29(28)38-32(41)12-6-11-31(40)37-26-8-5-7-25(19-26)34-42-27(22-44-33-13-3-4-18-36-33)20-30(43-34)24-16-14-23(21-39)15-17-24/h1-5,7-10,13-19,27,30,34,39H,6,11-12,20-22,35H2,(H,37,40)(H,38,41)
• InChIKey: PCFVXRKGLOOWHV-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 3953439) is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)Nc1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

The InChIKey is PCFVXRKGLOOWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5S/c35-28-9-1-2-10-29(28)38-32(41)12-6-11-31(40)37-26-8-5-7-25(19-26)34-42-27(22-44-33-13-3-4-18-36-33)20-30(43-34)24-16-14-23(21-39)15-17-24/h1-5,7-10,13-19,27,30,34,39H,6,11-12,20-22,35H2,(H,37,40)(H,38,41).

What are the key properties of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 612.75 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 3953439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).