N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C26H31ClFN5O5S — CID 66930387

About N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 66930387) has the molecular formula C26H31ClFN5O5S and a molecular weight of 580.08 g/mol. Its IUPAC name is N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 66930387
• Molecular Formula: C26H31ClFN5O5S
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: COC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2F)cc1)C(=O)N1CC(Cl)C2OCC(=O)C21
• InChI: InChI=1S/C26H31ClFN5O5S/c1-14(37-3)19(25(36)33-12-17(27)22-21(33)18(34)13-38-22)29-24(35)16-6-4-15(5-7-16)20-23(28)39-26(30-20)32-10-8-31(2)9-11-32/h4-7,14,17,19,21-22H,8-13H2,1-3H3,(H,29,35)
• InChIKey: JMZUQQSVDWHEEO-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 66930387) is N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is COC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2F)cc1)C(=O)N1CC(Cl)C2OCC(=O)C21.

What is the InChIKey of N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is JMZUQQSVDWHEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O5S/c1-14(37-3)19(25(36)33-12-17(27)22-21(33)18(34)13-38-22)29-24(35)16-6-4-15(5-7-16)20-23(28)39-26(30-20)32-10-8-31(2)9-11-32/h4-7,14,17,19,21-22H,8-13H2,1-3H3,(H,29,35).

What are the key properties of N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 580.08 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 66930387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).