4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C34H35N9O4S — CID 170326036

About 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 170326036) has the molecular formula C34H35N9O4S and a molecular weight of 665.78 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 170326036
• Molecular Formula: C34H35N9O4S
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.25
• IUPAC Name: 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cn1C)N1CCSCC1
• InChI: InChI=1S/C34H35N9O4S/c1-41-21-26(18-29(41)33(45)36-12-11-31(35)43-13-15-48-16-14-43)38-34(46)30-19-25(20-42(30)2)37-32(44)24-8-5-22(6-9-24)3-4-23-7-10-27-28(17-23)40-47-39-27/h3-10,17-21,35H,11-16H2,1-2H3,(H,36,45)(H,37,44)(H,38,46)/b4-3+,35-31-
• InChIKey: HTTKHEPJLILXDL-OSAZQAOSSA-N
• XLogP: 4.72
• TPSA: 163.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 170326036) is 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is [H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cn1C)N1CCSCC1.

What is the InChIKey of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is HTTKHEPJLILXDL-OSAZQAOSSA-N. The full InChI is InChI=1S/C34H35N9O4S/c1-41-21-26(18-29(41)33(45)36-12-11-31(35)43-13-15-48-16-14-43)38-34(46)30-19-25(20-42(30)2)37-32(44)24-8-5-22(6-9-24)3-4-23-7-10-27-28(17-23)40-47-39-27/h3-10,17-21,35H,11-16H2,1-2H3,(H,36,45)(H,37,44)(H,38,46)/b4-3+,35-31-.

What are the key properties of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 665.78 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 170326036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).