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

C28H33Br2N5O4S — CID 89180927

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

N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 89180927) has the molecular formula C28H33Br2N5O4S and a molecular weight of 695.48 g/mol. Its IUPAC name is N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 89180927
• Molecular Formula: C28H33Br2N5O4S
• Molecular Weight: 695.48 g/mol
• Exact Mass: 693.06
• IUPAC Name: N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](C=C(Br)Br)[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C28H33Br2N5O4S/c1-16(2)23(27(38)35-13-19(12-22(29)30)25-24(35)21(36)14-39-25)32-26(37)18-6-4-17(5-7-18)20-15-40-28(31-20)34-10-8-33(3)9-11-34/h4-7,12,15-16,19,23-25H,8-11,13-14H2,1-3H3,(H,32,37)/t19-,23?,24-,25-/m1/s1
• InChIKey: NIKJTZTXTVRFDT-OZMZEEMNSA-N
• XLogP: 3.74
• 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	695.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 89180927) is N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CC(C)C(NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](C=C(Br)Br)[C@H]2OCC(=O)[C@H]21.

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

The InChIKey is NIKJTZTXTVRFDT-OZMZEEMNSA-N. The full InChI is InChI=1S/C28H33Br2N5O4S/c1-16(2)23(27(38)35-13-19(12-22(29)30)25-24(35)21(36)14-39-25)32-26(37)18-6-4-17(5-7-18)20-15-40-28(31-20)34-10-8-33(3)9-11-34/h4-7,12,15-16,19,23-25H,8-11,13-14H2,1-3H3,(H,32,37)/t19-,23?,24-,25-/m1/s1.

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

N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 695.48 g/mol, XLogP of 3.74, 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-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 89180927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).