N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide

C23H24N4O6S2 — CID 91033963

About N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide

N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide (PubChem CID 91033963) has the molecular formula C23H24N4O6S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
• PubChem CID: 91033963
• Molecular Formula: C23H24N4O6S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
• SMILES: COCc1cnc(NC(=O)C(=NOCc2ccccn2)c2ccc(S(=O)(=O)[C@H]3CCOC3)cc2)s1
• InChI: InChI=1S/C23H24N4O6S2/c1-31-14-18-12-25-23(34-18)26-22(28)21(27-33-13-17-4-2-3-10-24-17)16-5-7-19(8-6-16)35(29,30)20-9-11-32-15-20/h2-8,10,12,20H,9,11,13-15H2,1H3,(H,25,26,28)/t20-/m0/s1
• InChIKey: PTSQKVWDXQKLRA-FQEVSTJZSA-N
• XLogP: 2.81
• TPSA: 129.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

The IUPAC name of N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide (CID 91033963) is N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide.

What is the SMILES notation for N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

The canonical SMILES for N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide is COCc1cnc(NC(=O)C(=NOCc2ccccn2)c2ccc(S(=O)(=O)[C@H]3CCOC3)cc2)s1.

What is the InChIKey of N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

The InChIKey is PTSQKVWDXQKLRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O6S2/c1-31-14-18-12-25-23(34-18)26-22(28)21(27-33-13-17-4-2-3-10-24-17)16-5-7-19(8-6-16)35(29,30)20-9-11-32-15-20/h2-8,10,12,20H,9,11,13-15H2,1H3,(H,25,26,28)/t20-/m0/s1.

What are the key properties of N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide has a molecular weight of 516.60 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 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-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 91033963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).