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

C27H32ClF2N5O4S — CID 66929871

About N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-3-fluoro-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-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 66929871) has the molecular formula C27H32ClF2N5O4S and a molecular weight of 596.10 g/mol. Its IUPAC name is N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-3-fluoro-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-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 66929871
• Molecular Formula: C27H32ClF2N5O4S
• Molecular Weight: 596.10 g/mol
• Exact Mass: 595.18
• IUPAC Name: N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CCC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2F)c(F)c1)C(=O)N1CC(Cl)C2OCC(=O)C21
• InChI: InChI=1S/C27H32ClF2N5O4S/c1-4-14(2)20(26(38)35-12-17(28)23-22(35)19(36)13-39-23)31-25(37)15-5-6-16(18(29)11-15)21-24(30)40-27(32-21)34-9-7-33(3)8-10-34/h5-6,11,14,17,20,22-23H,4,7-10,12-13H2,1-3H3,(H,31,37)
• InChIKey: CCPOYUDUCXUXJU-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.10
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methyl-1-oxopentan-2-yl]-3-fluoro-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-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 66929871) is N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-3-fluoro-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-methyl-1-oxopentan-2-yl]-3-fluoro-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-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CCC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2F)c(F)c1)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-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is CCPOYUDUCXUXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N5O4S/c1-4-14(2)20(26(38)35-12-17(28)23-22(35)19(36)13-39-23)31-25(37)15-5-6-16(18(29)11-15)21-24(30)40-27(32-21)34-9-7-33(3)8-10-34/h5-6,11,14,17,20,22-23H,4,7-10,12-13H2,1-3H3,(H,31,37).

What are the key properties of N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-3-fluoro-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-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 596.10 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 66929871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).