N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C37H38N4O5S2 — CID 6678247

About N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6678247) has the molecular formula C37H38N4O5S2 and a molecular weight of 682.87 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6678247
• Molecular Formula: C37H38N4O5S2
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.23
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H38N4O5S2/c38-29-7-1-2-8-30(29)40-35(44)12-6-5-11-34(43)39-27-19-17-26(18-20-27)36-45-28(21-32(46-36)25-15-13-24(22-42)14-16-25)23-47-37-41-31-9-3-4-10-33(31)48-37/h1-4,7-10,13-20,28,32,36,42H,5-6,11-12,21-23,38H2,(H,39,43)(H,40,44)/t28-,32+,36+/m0/s1
• InChIKey: MUDBRZWXPDBKLR-HVMFECAZSA-N
• XLogP: 7.85
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6678247) is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is MUDBRZWXPDBKLR-HVMFECAZSA-N. The full InChI is InChI=1S/C37H38N4O5S2/c38-29-7-1-2-8-30(29)40-35(44)12-6-5-11-34(43)39-27-19-17-26(18-20-27)36-45-28(21-32(46-36)25-15-13-24(22-42)14-16-25)23-47-37-41-31-9-3-4-10-33(31)48-37/h1-4,7-10,13-20,28,32,36,42H,5-6,11-12,21-23,38H2,(H,39,43)(H,40,44)/t28-,32+,36+/m0/s1.

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

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 682.87 g/mol, XLogP of 7.85, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6678247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).