N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C29H42N8O5S — CID 145477118

About N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 145477118) has the molecular formula C29H42N8O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 145477118
• Molecular Formula: C29H42N8O5S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.30
• IUPAC Name: N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CCC(C)[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](/N=N/N)[C@H]2OCC(OC)(OC)[C@H]21
• InChI: InChI=1S/C29H42N8O5S/c1-6-18(2)23(27(39)37-15-21(33-34-30)24-25(37)29(40-4,41-5)17-42-24)32-26(38)20-9-7-19(8-10-20)22-16-43-28(31-22)36-13-11-35(3)12-14-36/h7-10,16,18,21,23-25H,6,11-15,17H2,1-5H3,(H2,30,33)(H,32,38)/t18?,21-,23+,24-,25+/m1/s1
• InChIKey: QVZVTJQSSRPFPT-OZKRVRSPSA-N
• XLogP: 2.00
• TPSA: 147.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 145477118) is N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CCC(C)[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](/N=N/N)[C@H]2OCC(OC)(OC)[C@H]21.

What is the InChIKey of N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is QVZVTJQSSRPFPT-OZKRVRSPSA-N. The full InChI is InChI=1S/C29H42N8O5S/c1-6-18(2)23(27(39)37-15-21(33-34-30)24-25(37)29(40-4,41-5)17-42-24)32-26(38)20-9-7-19(8-10-20)22-16-43-28(31-22)36-13-11-35(3)12-14-36/h7-10,16,18,21,23-25H,6,11-15,17H2,1-5H3,(H2,30,33)(H,32,38)/t18?,21-,23+,24-,25+/m1/s1.

What are the key properties of N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 614.77 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6R,6aS)-6-(aminodiazenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 145477118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).