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

C29H34FN5O4S — CID 45138531

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

N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 45138531) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 45138531
• Molecular Formula: C29H34FN5O4S
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: C#C[C@@H]1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)c(F)c2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H34FN5O4S/c1-5-18-14-35(25-24(36)15-39-26(18)25)28(38)22(12-17(2)3)31-27(37)19-6-7-20(21(30)13-19)23-16-40-29(32-23)34-10-8-33(4)9-11-34/h1,6-7,13,16-18,22,25-26H,8-12,14-15H2,2-4H3,(H,31,37)/t18-,22?,25-,26-/m1/s1
• InChIKey: RFCUHPQJTGIXFS-FPLUONKNSA-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-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 45138531) is N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is C#C[C@@H]1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)c(F)c2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is RFCUHPQJTGIXFS-FPLUONKNSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c1-5-18-14-35(25-24(36)15-39-26(18)25)28(38)22(12-17(2)3)31-27(37)19-6-7-20(21(30)13-19)23-16-40-29(32-23)34-10-8-33(4)9-11-34/h1,6-7,13,16-18,22,25-26H,8-12,14-15H2,2-4H3,(H,31,37)/t18-,22?,25-,26-/m1/s1.

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

N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[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-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 45138531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).