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

C30H34FN5O4S — CID 76659864

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

N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 76659864) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 76659864
• Molecular Formula: C30H34FN5O4S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.23
• IUPAC Name: N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-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)C2CCCC2)C2C(=O)COC12
• InChI: InChI=1S/C30H34FN5O4S/c1-3-18-16-36(25-22(37)17-40-26(18)25)29(39)24(19-6-4-5-7-19)32-28(38)21-10-8-20(9-11-21)23-27(31)41-30(33-23)35-14-12-34(2)13-15-35/h1,8-11,18-19,24-26H,4-7,12-17H2,2H3,(H,32,38)
• InChIKey: DEMUCOOCKQGXOE-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	2.42
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-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 76659864) is N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-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)C2CCCC2)C2C(=O)COC12.

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

The InChIKey is DEMUCOOCKQGXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-3-18-16-36(25-22(37)17-40-26(18)25)29(39)24(19-6-4-5-7-19)32-28(38)21-10-8-20(9-11-21)23-27(31)41-30(33-23)35-14-12-34(2)13-15-35/h1,8-11,18-19,24-26H,4-7,12-17H2,2H3,(H,32,38).

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

N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 579.70 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 76659864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).