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

C₃₃H₄₁FN₈O₄S — CID 155516848

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

N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 155516848) has the molecular formula C₃₃H₄₁FN₈O₄S and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]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-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 155516848
• Molecular Formula: C₃₃H₄₁FN₈O₄S
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.30
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
• InChI: InChI=1S/C33H41FN8O4S/c1-20(2)8-13-27-28(32(46)35-14-7-15-40(3)4)38-33(47-27)39-31(45)26-17-24(19-42(26)6)37-30(44)25-16-23(18-41(25)5)36-29(43)21-9-11-22(34)12-10-21/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,35,46)(H,36,43)(H,37,44)(H,38,39,45)
• InChIKey: SVDKGRGRTFZQTH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]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-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 155516848) is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]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-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]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-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C.

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

The InChIKey is SVDKGRGRTFZQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O4S/c1-20(2)8-13-27-28(32(46)35-14-7-15-40(3)4)38-33(47-27)39-31(45)26-17-24(19-42(26)6)37-30(44)25-16-23(18-41(25)5)36-29(43)21-9-11-22(34)12-10-21/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,35,46)(H,36,43)(H,37,44)(H,38,39,45).

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

N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 664.81 g/mol, XLogP of 4.99, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155516848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155516848 — identifiers, structure, computed properties (public domain)

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