N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide

C25H29N5O6S — CID 6676227

About N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide

N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 6676227) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 6676227
• Molecular Formula: C25H29N5O6S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.18
• IUPAC Name: N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: O=C(CCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C25H29N5O6S/c31-13-16-4-6-17(7-5-16)21-12-20(14-37-25-26-15-27-29-25)35-24(36-21)18-8-10-19(11-9-18)28-22(32)2-1-3-23(33)30-34/h4-11,15,20-21,24,31,34H,1-3,12-14H2,(H,28,32)(H,30,33)(H,26,27,29)/t20-,21+,24+/m0/s1
• InChIKey: LGINFQAEWKACBO-YZUZCNPQSA-N
• XLogP: 3.25
• TPSA: 158.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 6676227) is N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide.

What is the SMILES notation for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

The canonical SMILES for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide is O=C(CCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

The InChIKey is LGINFQAEWKACBO-YZUZCNPQSA-N. The full InChI is InChI=1S/C25H29N5O6S/c31-13-16-4-6-17(7-5-16)21-12-20(14-37-25-26-15-27-29-25)35-24(36-21)18-8-10-19(11-9-18)28-22(32)2-1-3-23(33)30-34/h4-11,15,20-21,24,31,34H,1-3,12-14H2,(H,28,32)(H,30,33)(H,26,27,29)/t20-,21+,24+/m0/s1.

What are the key properties of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide?

N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 527.60 g/mol, XLogP of 3.25, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 6676227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).