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

C30H37ClFN5O4S — CID 66930189

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-[5-methyl-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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 66930189) has the molecular formula C30H37ClFN5O4S and a molecular weight of 618.18 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-[5-methyl-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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 66930189
• Molecular Formula: C30H37ClFN5O4S
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.22
• 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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1sc(N2CCN(C)CC2)nc1-c1ccc(C(=O)NC(C(=O)N2CC(Cl)C3OCC(=O)C32)C2CCCCC2)cc1F
• InChI: InChI=1S/C30H37ClFN5O4S/c1-17-24(34-30(42-17)36-12-10-35(2)11-13-36)20-9-8-19(14-22(20)32)28(39)33-25(18-6-4-3-5-7-18)29(40)37-15-21(31)27-26(37)23(38)16-41-27/h8-9,14,18,21,25-27H,3-7,10-13,15-16H2,1-2H3,(H,33,39)
• InChIKey: PWUBNAIVBOJWDJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	3.47
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-[5-methyl-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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 66930189) 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-[5-methyl-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-[5-methyl-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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is Cc1sc(N2CCN(C)CC2)nc1-c1ccc(C(=O)NC(C(=O)N2CC(Cl)C3OCC(=O)C32)C2CCCCC2)cc1F.

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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is PWUBNAIVBOJWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O4S/c1-17-24(34-30(42-17)36-12-10-35(2)11-13-36)20-9-8-19(14-22(20)32)28(39)33-25(18-6-4-3-5-7-18)29(40)37-15-21(31)27-26(37)23(38)16-41-27/h8-9,14,18,21,25-27H,3-7,10-13,15-16H2,1-2H3,(H,33,39).

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-[5-methyl-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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 618.18 g/mol, XLogP of 3.47, 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-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 66930189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).