N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide

C21H25N5O6S2 — CID 76630845

About N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide

N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide (PubChem CID 76630845) has the molecular formula C21H25N5O6S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
• PubChem CID: 76630845
• Molecular Formula: C21H25N5O6S2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NOCc2ccn[nH]2)C(=O)Nc2ncc(COC)s2)cc1
• InChI: InChI=1S/C21H25N5O6S2/c1-30-10-3-11-34(28,29)18-6-4-15(5-7-18)19(26-32-13-16-8-9-23-25-16)20(27)24-21-22-12-17(33-21)14-31-2/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,25)(H,22,24,27)
• InChIKey: HHESAQKSNUQMIW-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide?

The IUPAC name of N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide (CID 76630845) is N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide.

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

The canonical SMILES for N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide is COCCCS(=O)(=O)c1ccc(C(=NOCc2ccn[nH]2)C(=O)Nc2ncc(COC)s2)cc1.

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

The InChIKey is HHESAQKSNUQMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6S2/c1-30-10-3-11-34(28,29)18-6-4-15(5-7-18)19(26-32-13-16-8-9-23-25-16)20(27)24-21-22-12-17(33-21)14-31-2/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,25)(H,22,24,27).

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

N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide has a molecular weight of 507.59 g/mol, XLogP of 2.38, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).