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

C28H36ClN5O4S — CID 66929949

About N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-methyl-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]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 66929949) has the molecular formula C28H36ClN5O4S and a molecular weight of 574.15 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]-4-[5-methyl-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]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 66929949
• Molecular Formula: C28H36ClN5O4S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.22
• 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]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CCC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2C)cc1)C(=O)N1CC(Cl)C2OCC(=O)C21
• InChI: InChI=1S/C28H36ClN5O4S/c1-5-16(2)22(27(37)34-14-20(29)25-24(34)21(35)15-38-25)30-26(36)19-8-6-18(7-9-19)23-17(3)39-28(31-23)33-12-10-32(4)11-13-33/h6-9,16,20,22,24-25H,5,10-15H2,1-4H3,(H,30,36)
• InChIKey: BKFLHRAMFFGEIY-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	2.80
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]-4-[5-methyl-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]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 66929949) is N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-methyl-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]-4-[5-methyl-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]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CCC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2C)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-methyl-1-oxopentan-2-yl]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is BKFLHRAMFFGEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O4S/c1-5-16(2)22(27(37)34-14-20(29)25-24(34)21(35)15-38-25)30-26(36)19-8-6-18(7-9-19)23-17(3)39-28(31-23)33-12-10-32(4)11-13-33/h6-9,16,20,22,24-25H,5,10-15H2,1-4H3,(H,30,36).

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]-4-[5-methyl-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]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 574.15 g/mol, XLogP of 2.80, 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]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 66929949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).