N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C29H40FN5O5S — CID 69162947

About N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 69162947) has the molecular formula C29H40FN5O5S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 69162947
• Molecular Formula: C29H40FN5O5S
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.27
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: COC1(OC)CO[C@H]2[C@@H]1N(C(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c3csc(N4CCN(C)CC4)n3)cc1)C[C@@H]2F
• InChI: InChI=1S/C29H40FN5O5S/c1-18(2)14-22(27(37)35-15-21(30)24-25(35)29(38-4,39-5)17-40-24)31-26(36)20-8-6-19(7-9-20)23-16-41-28(32-23)34-12-10-33(3)11-13-34/h6-9,16,18,21-22,24-25H,10-15,17H2,1-5H3,(H,31,36)/t21-,22-,24+,25-/m0/s1
• InChIKey: JGINFUWMYZPPTN-HFOXQMJASA-N
• XLogP: 2.64
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 69162947) is N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is COC1(OC)CO[C@H]2[C@@H]1N(C(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c3csc(N4CCN(C)CC4)n3)cc1)C[C@@H]2F.

What is the InChIKey of N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is JGINFUWMYZPPTN-HFOXQMJASA-N. The full InChI is InChI=1S/C29H40FN5O5S/c1-18(2)14-22(27(37)35-15-21(30)24-25(35)29(38-4,39-5)17-40-24)31-26(36)20-8-6-19(7-9-20)23-16-41-28(32-23)34-12-10-33(3)11-13-34/h6-9,16,18,21-22,24-25H,10-15,17H2,1-5H3,(H,31,36)/t21-,22-,24+,25-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 589.73 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 69162947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).