N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C33H38N6O5S — CID 3912730

About N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 3912730) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 3912730
• Molecular Formula: C33H38N6O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.26
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1
• InChI: InChI=1S/C33H38N6O5S/c1-39-21-35-38-33(39)45-20-26-18-29(23-15-13-22(19-40)14-16-23)44-32(43-26)24-7-6-8-25(17-24)36-30(41)11-4-5-12-31(42)37-28-10-3-2-9-27(28)34/h2-3,6-10,13-17,21,26,29,32,40H,4-5,11-12,18-20,34H2,1H3,(H,36,41)(H,37,42)
• InChIKey: NSOSEUHZKRIRCI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 153.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 3912730) is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The InChIKey is NSOSEUHZKRIRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-39-21-35-38-33(39)45-20-26-18-29(23-15-13-22(19-40)14-16-23)44-32(43-26)24-7-6-8-25(17-24)36-30(41)11-4-5-12-31(42)37-28-10-3-2-9-27(28)34/h2-3,6-10,13-17,21,26,29,32,40H,4-5,11-12,18-20,34H2,1H3,(H,36,41)(H,37,42).

What are the key properties of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 630.77 g/mol, XLogP of 5.36, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 3912730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).