N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C₃₅H₄₁FN₆O₃S — CID 155513824

About N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 155513824) has the molecular formula C₃₅H₄₁FN₆O₃S and a molecular weight of 644.82 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 155513824
• Molecular Formula: C₃₅H₄₁FN₆O₃S
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.29
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)nc1C(=O)NCCCN(C)C
• InChI: InChI=1S/C35H41FN6O3S/c1-23(2)10-17-30-31(34(45)37-18-7-19-41(3)4)39-35(46-30)40-33(44)29-21-28(22-42(29)5)38-32(43)26-15-13-24(14-16-26)11-12-25-8-6-9-27(36)20-25/h6,8-9,11-16,20-23H,7,10,17-19H2,1-5H3,(H,37,45)(H,38,43)(H,39,40,44)/b12-11+
• InChIKey: MKVRMPLXHGDVNR-VAWYXSNFSA-N
• XLogP: 6.57
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 155513824) is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)nc1C(=O)NCCCN(C)C.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The InChIKey is MKVRMPLXHGDVNR-VAWYXSNFSA-N. The full InChI is InChI=1S/C35H41FN6O3S/c1-23(2)10-17-30-31(34(45)37-18-7-19-41(3)4)39-35(46-30)40-33(44)29-21-28(22-42(29)5)38-32(43)26-15-13-24(14-16-26)11-12-25-8-6-9-27(36)20-25/h6,8-9,11-16,20-23H,7,10,17-19H2,1-5H3,(H,37,45)(H,38,43)(H,39,40,44)/b12-11+.

What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 644.82 g/mol, XLogP of 6.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155513824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155513824 — identifiers, structure, computed properties (public domain)

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