N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium

C30H44N7O4S+ — CID 145477136

About N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium

N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium (PubChem CID 145477136) has the molecular formula C30H44N7O4S+ and a molecular weight of 598.79 g/mol. Its IUPAC name is N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium.

Molecular Properties

• Compound Name: N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium
• PubChem CID: 145477136
• Molecular Formula: C30H44N7O4S+
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.32
• IUPAC Name: N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium
• SMILES: C=[N+]=N.CC.CC(C)CC(NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C27H35N5O4S.C2H6.CH3N2/c1-17(2)14-20(26(35)32-9-8-23-24(32)22(33)15-36-23)28-25(34)19-6-4-18(5-7-19)21-16-37-27(29-21)31-12-10-30(3)11-13-31;1-2;1-3-2/h4-7,16-17,20,23-24H,8-15H2,1-3H3,(H,28,34);1-2H3;2H,1H2/q;;+1/t20?,23-,24-;;/m1../s1
• InChIKey: WHGFYKHIUTZJSV-PBJUWQJVSA-N
• XLogP: 3.23
• TPSA: 133.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium?

The IUPAC name of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium (CID 145477136) is N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium.

What is the SMILES notation for N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium?

The canonical SMILES for N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium is C=[N+]=N.CC.CC(C)CC(NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.

What is the InChIKey of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium?

The InChIKey is WHGFYKHIUTZJSV-PBJUWQJVSA-N. The full InChI is InChI=1S/C27H35N5O4S.C2H6.CH3N2/c1-17(2)14-20(26(35)32-9-8-23-24(32)22(33)15-36-23)28-25(34)19-6-4-18(5-7-19)21-16-37-27(29-21)31-12-10-30(3)11-13-31;1-2;1-3-2/h4-7,16-17,20,23-24H,8-15H2,1-3H3,(H,28,34);1-2H3;2H,1H2/q;;+1/t20?,23-,24-;;/m1../s1.

What are the key properties of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium?

N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium has a molecular weight of 598.79 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;ethane;imino(methylidene)azanium is sourced from PubChem (CID 145477136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).