N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide

C28H31N7O6S2 — CID 91531018

About N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide

N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide (PubChem CID 91531018) has the molecular formula C28H31N7O6S2 and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
• PubChem CID: 91531018
• Molecular Formula: C28H31N7O6S2
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.18
• IUPAC Name: N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
• SMILES: CN(C)CCCOc1ccc2nc(NC(=O)C(=NOCc3ncccn3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1
• InChI: InChI=1S/C28H31N7O6S2/c1-35(2)14-4-15-40-24-10-9-22-27(32-24)42-28(31-22)33-26(36)25(34-41-18-23-29-12-3-13-30-23)19-5-7-20(8-6-19)43(37,38)21-11-16-39-17-21/h3,5-10,12-13,21H,4,11,14-18H2,1-2H3,(H,31,33,36)/t21-/m0/s1
• InChIKey: NPJRPFSVUQRFEB-NRFANRHFSA-N
• XLogP: 2.93
• TPSA: 158.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide?

The IUPAC name of N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide (CID 91531018) is N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide.

What is the SMILES notation for N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide?

The canonical SMILES for N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide is CN(C)CCCOc1ccc2nc(NC(=O)C(=NOCc3ncccn3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.

What is the InChIKey of N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide?

The InChIKey is NPJRPFSVUQRFEB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N7O6S2/c1-35(2)14-4-15-40-24-10-9-22-27(32-24)42-28(31-22)33-26(36)25(34-41-18-23-29-12-3-13-30-23)19-5-7-20(8-6-19)43(37,38)21-11-16-39-17-21/h3,5-10,12-13,21H,4,11,14-18H2,1-2H3,(H,31,33,36)/t21-/m0/s1.

What are the key properties of N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide?

N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide has a molecular weight of 625.73 g/mol, XLogP of 2.93, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 91531018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).