2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide

C22H25N7OS — CID 129052225

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIInChI=1S/C22H25N7OS/c1-29(2)20-8-7-15(11-24-20)12-25-22(30)18-14-31-21(28-18)9-10-23-13-19-26-16-5-3-4-6-17(16)27-19/h3-8,11,14,23H,9-10,12-13H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyJSOHRUZTCVGMNA-UHFFFAOYSA-N
MW435.56 g/mol
LogP2.74
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052225) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052225
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIInChI=1S/C22H25N7OS/c1-29(2)20-8-7-15(11-24-20)12-25-22(30)18-14-31-21(28-18)9-10-23-13-19-26-16-5-3-4-6-17(16)27-19/h3-8,11,14,23H,9-10,12-13H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyJSOHRUZTCVGMNA-UHFFFAOYSA-N
XLogP2.74
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide (CID 129052225) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide is CN(C)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JSOHRUZTCVGMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-29(2)20-8-7-15(11-24-20)12-25-22(30)18-14-31-21(28-18)9-10-23-13-19-26-16-5-3-4-6-17(16)27-19/h3-8,11,14,23H,9-10,12-13H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 435.56 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).