2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide

C34H36FN7O6S — CID 177160283

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide (PubChem CID 177160283) has the molecular formula C34H36FN7O6S and a molecular weight of 689.77 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide
• PubChem CID: 177160283
• Molecular Formula: C34H36FN7O6S
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.24
• IUPAC Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide
• SMILES: C=C(CCCCF)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc21
• InChI: InChI=1S/C34H36FN7O6S/c1-4-23-28(40-13-15-41(16-14-40)34(46)27-24(43)9-8-22-30(27)48-19-37-22)29(45)31-32(39-33(49-31)21-10-12-36-26(17-21)47-3)42(23)18-25(44)38-20(2)7-5-6-11-35/h8-10,12,17,19,43H,2,4-7,11,13-16,18H2,1,3H3,(H,38,44)
• InChIKey: FRKNPNXRRAFSMT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide (CID 177160283) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide is C=C(CCCCF)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc21.

What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide?

The InChIKey is FRKNPNXRRAFSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O6S/c1-4-23-28(40-13-15-41(16-14-40)34(46)27-24(43)9-8-22-30(27)48-19-37-22)29(45)31-32(39-33(49-31)21-10-12-36-26(17-21)47-3)42(23)18-25(44)38-20(2)7-5-6-11-35/h8-10,12,17,19,43H,2,4-7,11,13-16,18H2,1,3H3,(H,38,44).

What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide?

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide has a molecular weight of 689.77 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide is sourced from PubChem (CID 177160283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).