N-[(2S)-1-[(6R)-6-diazenyl-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

C29H41N7O5S — CID 70290889

About N-[(2S)-1-[(6R)-6-diazenyl-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-[(6R)-6-diazenyl-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 70290889) has the molecular formula C29H41N7O5S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[(2S)-1-[(6R)-6-diazenyl-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-[(6R)-6-diazenyl-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: 70290889
• Molecular Formula: C29H41N7O5S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.29
• IUPAC Name: N-[(2S)-1-[(6R)-6-diazenyl-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: [H]/N=N/[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C(C)CC)C2C1OCC2(OC)OC
• InChI: InChI=1S/C29H41N7O5S/c1-6-18(2)23(27(38)36-15-21(33-30)24-25(36)29(39-4,40-5)17-41-24)32-26(37)20-9-7-19(8-10-20)22-16-42-28(31-22)35-13-11-34(3)12-14-35/h7-10,16,18,21,23-25,30H,6,11-15,17H2,1-5H3,(H,32,37)/b33-30+/t18?,21-,23+,24?,25?/m1/s1
• InChIKey: VSTWOBUYHIJVKM-GXQHNWMXSA-N
• XLogP: 2.70
• TPSA: 132.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	2.70
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6R)-6-diazenyl-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-[(6R)-6-diazenyl-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 70290889) is N-[(2S)-1-[(6R)-6-diazenyl-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-[(6R)-6-diazenyl-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-[(6R)-6-diazenyl-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 [H]/N=N/[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C(C)CC)C2C1OCC2(OC)OC.

What is the InChIKey of N-[(2S)-1-[(6R)-6-diazenyl-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 VSTWOBUYHIJVKM-GXQHNWMXSA-N. The full InChI is InChI=1S/C29H41N7O5S/c1-6-18(2)23(27(38)36-15-21(33-30)24-25(36)29(39-4,40-5)17-41-24)32-26(37)20-9-7-19(8-10-20)22-16-42-28(31-22)35-13-11-34(3)12-14-35/h7-10,16,18,21,23-25,30H,6,11-15,17H2,1-5H3,(H,32,37)/b33-30+/t18?,21-,23+,24?,25?/m1/s1.

What are the key properties of N-[(2S)-1-[(6R)-6-diazenyl-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-[(6R)-6-diazenyl-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 599.76 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6R)-6-diazenyl-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 70290889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).