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

C29H34FN5O4S — CID 87205478

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

N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 87205478) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 87205478
• Molecular Formula: C29H34FN5O4S
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: C#CC1CN(C(=O)C(NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)C(C)CC)C2C(=O)COC12
• InChI: InChI=1S/C29H34FN5O4S/c1-5-17(3)22(28(38)35-15-18(6-2)25-24(35)21(36)16-39-25)31-27(37)20-9-7-19(8-10-20)23-26(30)40-29(32-23)34-13-11-33(4)12-14-34/h2,7-10,17-18,22,24-25H,5,11-16H2,1,3-4H3,(H,31,37)
• InChIKey: WGUOFHSBLGQYHM-UHFFFAOYSA-N
• XLogP: 2.27
• 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	567.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 87205478) is N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-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-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is C#CC1CN(C(=O)C(NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)C(C)CC)C2C(=O)COC12.

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

The InChIKey is WGUOFHSBLGQYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c1-5-17(3)22(28(38)35-15-18(6-2)25-24(35)21(36)16-39-25)31-27(37)20-9-7-19(8-10-20)23-26(30)40-29(32-23)34-13-11-33(4)12-14-34/h2,7-10,17-18,22,24-25H,5,11-16H2,1,3-4H3,(H,31,37).

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

N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 567.69 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 87205478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).