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

C29H35ClFN5O4S — CID 66930058

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

N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 66930058) has the molecular formula C29H35ClFN5O4S and a molecular weight of 604.15 g/mol. Its IUPAC name is N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 66930058
• Molecular Formula: C29H35ClFN5O4S
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.21
• IUPAC Name: N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CN1CCN(c2nc(-c3ccc(C(=O)NC(C(=O)N4CC(Cl)C5OCC(=O)C54)C4CCCCC4)cc3F)cs2)CC1
• InChI: InChI=1S/C29H35ClFN5O4S/c1-34-9-11-35(12-10-34)29-32-22(16-41-29)19-8-7-18(13-21(19)31)27(38)33-24(17-5-3-2-4-6-17)28(39)36-14-20(30)26-25(36)23(37)15-40-26/h7-8,13,16-17,20,24-26H,2-6,9-12,14-15H2,1H3,(H,33,38)
• InChIKey: ZRQFONHKAFGDPJ-UHFFFAOYSA-N
• XLogP: 3.17
• 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	604.15
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
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-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 66930058) is N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CN1CCN(c2nc(-c3ccc(C(=O)NC(C(=O)N4CC(Cl)C5OCC(=O)C54)C4CCCCC4)cc3F)cs2)CC1.

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

The InChIKey is ZRQFONHKAFGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5O4S/c1-34-9-11-35(12-10-34)29-32-22(16-41-29)19-8-7-18(13-21(19)31)27(38)33-24(17-5-3-2-4-6-17)28(39)36-14-20(30)26-25(36)23(37)15-40-26/h7-8,13,16-17,20,24-26H,2-6,9-12,14-15H2,1H3,(H,33,38).

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

N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 604.15 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 66930058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).