2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

C18H21N7O5S2 — CID 76630256

About 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (PubChem CID 76630256) has the molecular formula C18H21N7O5S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
• PubChem CID: 76630256
• Molecular Formula: C18H21N7O5S2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.10
• IUPAC Name: 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NOCc2ncn[nH]2)C(=O)Nc2nc(C)ns2)cc1
• InChI: InChI=1S/C18H21N7O5S2/c1-12-21-18(31-25-12)22-17(26)16(24-30-10-15-19-11-20-23-15)13-4-6-14(7-5-13)32(27,28)9-3-8-29-2/h4-7,11H,3,8-10H2,1-2H3,(H,19,20,23)(H,21,22,25,26)
• InChIKey: WQHQHTDNIRIHFT-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 161.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (CID 76630256) is 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.

What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is COCCCS(=O)(=O)c1ccc(C(=NOCc2ncn[nH]2)C(=O)Nc2nc(C)ns2)cc1.

What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The InChIKey is WQHQHTDNIRIHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5S2/c1-12-21-18(31-25-12)22-17(26)16(24-30-10-15-19-11-20-23-15)13-4-6-14(7-5-13)32(27,28)9-3-8-29-2/h4-7,11H,3,8-10H2,1-2H3,(H,19,20,23)(H,21,22,25,26).

What are the key properties of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide has a molecular weight of 479.54 g/mol, XLogP of 1.33, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).