N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide

C32H35N7O6S — CID 177160276

About N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 177160276) has the molecular formula C32H35N7O6S and a molecular weight of 645.74 g/mol. Its IUPAC name is N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 177160276
• Molecular Formula: C32H35N7O6S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.24
• IUPAC Name: N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: C=C(C#N)CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc21
• InChI: InChI=1S/C32H35N7O6S/c1-3-22-26(37-9-11-38(12-10-37)32(43)25-27(41)21-7-15-45-23(21)17-35-25)28(42)29-30(36-31(46-29)20-5-13-44-14-6-20)39(22)18-24(40)34-8-4-19(2)16-33/h5,17,41H,2-4,6-15,18H2,1H3,(H,34,40)
• InChIKey: OGJDBLDFBWJHOK-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 162.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide?

The IUPAC name of N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide (CID 177160276) is N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide is C=C(C#N)CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc21.

What is the InChIKey of N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide?

The InChIKey is OGJDBLDFBWJHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O6S/c1-3-22-26(37-9-11-38(12-10-37)32(43)25-27(41)21-7-15-45-23(21)17-35-25)28(42)29-30(36-31(46-29)20-5-13-44-14-6-20)39(22)18-24(40)34-8-4-19(2)16-33/h5,17,41H,2-4,6-15,18H2,1H3,(H,34,40).

What are the key properties of N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide?

N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 645.74 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanobut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 177160276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).