2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

C29H37N5O7S2 — CID 91422742

About 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (PubChem CID 91422742) has the molecular formula C29H37N5O7S2 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
• PubChem CID: 91422742
• Molecular Formula: C29H37N5O7S2
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.21
• IUPAC Name: 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CC[C@@H](OC)C2)C(=O)Nc2nc3ccc(OC4CCN(C)C4)nc3s2)cc1
• InChI: InChI=1S/C29H37N5O7S2/c1-34-14-13-22(18-34)40-25-12-11-24-28(31-25)42-29(30-24)32-27(35)26(33-41-21-8-7-20(17-21)39-3)19-5-9-23(10-6-19)43(36,37)16-4-15-38-2/h5-6,9-12,20-22H,4,7-8,13-18H2,1-3H3,(H,30,32,35)/t20-,21-,22?/m1/s1
• InChIKey: BGUXKGYHUQMFQT-JAZPPYFYSA-N
• XLogP: 3.51
• TPSA: 141.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

The IUPAC name of 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (CID 91422742) is 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

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

The canonical SMILES for 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is COCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CC[C@@H](OC)C2)C(=O)Nc2nc3ccc(OC4CCN(C)C4)nc3s2)cc1.

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

The InChIKey is BGUXKGYHUQMFQT-JAZPPYFYSA-N. The full InChI is InChI=1S/C29H37N5O7S2/c1-34-14-13-22(18-34)40-25-12-11-24-28(31-25)42-29(30-24)32-27(35)26(33-41-21-8-7-20(17-21)39-3)19-5-9-23(10-6-19)43(36,37)16-4-15-38-2/h5-6,9-12,20-22H,4,7-8,13-18H2,1-3H3,(H,30,32,35)/t20-,21-,22?/m1/s1.

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

2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide has a molecular weight of 631.78 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is sourced from PubChem (CID 91422742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).