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]heptanediamide

C34H40N6O5S — CID 3455996

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]heptanediamide

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]heptanediamide (PubChem CID 3455996) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 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]heptanediamide.

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]heptanediamide
• PubChem CID: 3455996
• Molecular Formula: C34H40N6O5S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.28
• 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]heptanediamide
• SMILES: Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2)O1
• InChI: InChI=1S/C34H40N6O5S/c1-40-22-36-39-34(40)46-21-27-19-30(24-16-14-23(20-41)15-17-24)45-33(44-27)25-8-7-9-26(18-25)37-31(42)12-3-2-4-13-32(43)38-29-11-6-5-10-28(29)35/h5-11,14-18,22,27,30,33,41H,2-4,12-13,19-21,35H2,1H3,(H,37,42)(H,38,43)
• InChIKey: HWXBYMDIFIMEOE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 153.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	5.76
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]heptanediamide?

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]heptanediamide (CID 3455996) 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]heptanediamide.

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]heptanediamide?

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]heptanediamide is Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCC(=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]heptanediamide?

The InChIKey is HWXBYMDIFIMEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5S/c1-40-22-36-39-34(40)46-21-27-19-30(24-16-14-23(20-41)15-17-24)45-33(44-27)25-8-7-9-26(18-25)37-31(42)12-3-2-4-13-32(43)38-29-11-6-5-10-28(29)35/h5-11,14-18,22,27,30,33,41H,2-4,12-13,19-21,35H2,1H3,(H,37,42)(H,38,43).

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]heptanediamide?

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]heptanediamide has a molecular weight of 644.80 g/mol, XLogP of 5.76, 14 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]heptanediamide is sourced from PubChem (CID 3455996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).