N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

C26H31N7O3S2 — CID 122180990

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 122180990) has the molecular formula C26H31N7O3S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 122180990
• Molecular Formula: C26H31N7O3S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-c2ccsc2)sc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1
• InChI: InChI=1S/C26H31N7O3S2/c1-16-22(38-26(28-16)17-7-10-37-15-17)25(36)30-19-12-21(33(5)14-19)24(35)29-18-11-20(32(4)13-18)23(34)27-8-6-9-31(2)3/h7,10-15H,6,8-9H2,1-5H3,(H,27,34)(H,29,35)(H,30,36)
• InChIKey: ZKLGFMVUMOLPEI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
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-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (CID 122180990) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccsc2)sc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1.

What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?

The InChIKey is ZKLGFMVUMOLPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S2/c1-16-22(38-26(28-16)17-7-10-37-15-17)25(36)30-19-12-21(33(5)14-19)24(35)29-18-11-20(32(4)13-18)23(34)27-8-6-9-31(2)3/h7,10-15H,6,8-9H2,1-5H3,(H,27,34)(H,29,35)(H,30,36).

What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122180990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).