N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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

C27H35ClFN5O4S — CID 66930179

About N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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 66930179) has the molecular formula C27H35ClFN5O4S and a molecular weight of 580.13 g/mol. Its IUPAC name is N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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: 66930179
• Molecular Formula: C27H35ClFN5O4S
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.21
• IUPAC Name: N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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: CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)c(F)c1)C(=O)N1C[C@@H](Cl)[C@H]2OC[C@@H](O)[C@@H]21
• InChI: InChI=1S/C27H35ClFN5O4S/c1-15(2)10-20(26(37)34-12-18(28)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(19(29)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,18,20,22-24,35H,6-10,12-13H2,1-3H3,(H,30,36)/t18-,20+,22-,23+,24-/m1/s1
• InChIKey: BBFNWPXYPXTFHN-FZUYCCLGSA-N
• XLogP: 2.42
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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 66930179) is N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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 CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)c(F)c1)C(=O)N1C[C@@H](Cl)[C@H]2OC[C@@H](O)[C@@H]21.

What is the InChIKey of N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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 BBFNWPXYPXTFHN-FZUYCCLGSA-N. The full InChI is InChI=1S/C27H35ClFN5O4S/c1-15(2)10-20(26(37)34-12-18(28)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(19(29)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,18,20,22-24,35H,6-10,12-13H2,1-3H3,(H,30,36)/t18-,20+,22-,23+,24-/m1/s1.

What are the key properties of N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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 580.13 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3S,3aS,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[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 66930179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).