2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

C23H26N6OS — CID 129052508

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C23H26N6OS/c1-29(2)20-10-6-3-7-16(20)13-25-23(30)19-15-31-22(28-19)11-12-24-14-21-26-17-8-4-5-9-18(17)27-21/h3-10,15,24H,11-14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyHKOMMPJSDHNDCW-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.35
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052508) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052508
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C23H26N6OS/c1-29(2)20-10-6-3-7-16(20)13-25-23(30)19-15-31-22(28-19)11-12-24-14-21-26-17-8-4-5-9-18(17)27-21/h3-10,15,24H,11-14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyHKOMMPJSDHNDCW-UHFFFAOYSA-N
XLogP3.35
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 129052508) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is CN(C)c1ccccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HKOMMPJSDHNDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-29(2)20-10-6-3-7-16(20)13-25-23(30)19-15-31-22(28-19)11-12-24-14-21-26-17-8-4-5-9-18(17)27-21/h3-10,15,24H,11-14H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).