3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide

C25H25N5O6S2 — CID 175485890

About 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide

3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 175485890) has the molecular formula C25H25N5O6S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide
• PubChem CID: 175485890
• Molecular Formula: C25H25N5O6S2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.12
• IUPAC Name: 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2ccc(S(=O)(=O)Cc3cn([C@@H](Cc4ccc(OC)cc4)C(=O)NO)nn3)s2)c1
• InChI: InChI=1S/C25H25N5O6S2/c1-26-24(31)18-5-3-4-17(13-18)22-10-11-23(37-22)38(34,35)15-19-14-30(29-27-19)21(25(32)28-33)12-16-6-8-20(36-2)9-7-16/h3-11,13-14,21,33H,12,15H2,1-2H3,(H,26,31)(H,28,32)/t21-/m0/s1
• InChIKey: ZAFRXGQGHMSGKW-NRFANRHFSA-N
• XLogP: 2.64
• TPSA: 152.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide?

The IUPAC name of 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide (CID 175485890) is 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide.

What is the SMILES notation for 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide?

The canonical SMILES for 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(S(=O)(=O)Cc3cn([C@@H](Cc4ccc(OC)cc4)C(=O)NO)nn3)s2)c1.

What is the InChIKey of 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide?

The InChIKey is ZAFRXGQGHMSGKW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N5O6S2/c1-26-24(31)18-5-3-4-17(13-18)22-10-11-23(37-22)38(34,35)15-19-14-30(29-27-19)21(25(32)28-33)12-16-6-8-20(36-2)9-7-16/h3-11,13-14,21,33H,12,15H2,1-2H3,(H,26,31)(H,28,32)/t21-/m0/s1.

What are the key properties of 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide?

3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 555.64 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 175485890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).