2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

C28H33N7O6S2 — CID 91292318

About 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (PubChem CID 91292318) has the molecular formula C28H33N7O6S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
• PubChem CID: 91292318
• Molecular Formula: C28H33N7O6S2
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.19
• IUPAC Name: 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NOCc2ccn(C)n2)C(=O)Nc2nc3ccc(O[C@H]4CCN(C)C4)nc3s2)cc1
• InChI: InChI=1S/C28H33N7O6S2/c1-34-13-12-21(17-34)41-24-10-9-23-27(30-24)42-28(29-23)31-26(36)25(33-40-18-20-11-14-35(2)32-20)19-5-7-22(8-6-19)43(37,38)16-4-15-39-3/h5-11,14,21H,4,12-13,15-18H2,1-3H3,(H,29,31,36)/t21-/m0/s1
• InChIKey: BEYQBXNBDKRVKP-NRFANRHFSA-N
• XLogP: 2.88
• TPSA: 150.13 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	627.75
LogP ≤ 5	2.88
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 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (CID 91292318) is 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is COCCCS(=O)(=O)c1ccc(C(=NOCc2ccn(C)n2)C(=O)Nc2nc3ccc(O[C@H]4CCN(C)C4)nc3s2)cc1.

What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

The InChIKey is BEYQBXNBDKRVKP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N7O6S2/c1-34-13-12-21(17-34)41-24-10-9-23-27(30-24)42-28(29-23)31-26(36)25(33-40-18-20-11-14-35(2)32-20)19-5-7-22(8-6-19)43(37,38)16-4-15-39-3/h5-11,14,21H,4,12-13,15-18H2,1-3H3,(H,29,31,36)/t21-/m0/s1.

What are the key properties of 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide has a molecular weight of 627.75 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is sourced from PubChem (CID 91292318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).