2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

C20H20N6OS — CID 129067209

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H20N6OS/c27-20(23-11-14-5-8-21-9-6-14)17-13-28-19(26-17)7-10-22-12-18-24-15-3-1-2-4-16(15)25-18/h1-6,8-9,13,22H,7,10-12H2,(H,23,27)(H,24,25)
InChIKeyNAAWEBGUQJXMTG-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.68
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 129067209) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID129067209
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H20N6OS/c27-20(23-11-14-5-8-21-9-6-14)17-13-28-19(26-17)7-10-22-12-18-24-15-3-1-2-4-16(15)25-18/h1-6,8-9,13,22H,7,10-12H2,(H,23,27)(H,24,25)
InChIKeyNAAWEBGUQJXMTG-UHFFFAOYSA-N
XLogP2.68
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.68
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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Related Compounds

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052200
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129067232
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-1,3-thiazole-4-carboxamide
CID 146251672
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052310
1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one
CID 149291393
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 163716088
2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052139
4-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-benzylbenzamide
CID 129067460
2-[2-[[2-(1H-benzimidazol-2-yl)acetyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052446
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 157487861

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 129067209) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ccncc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NAAWEBGUQJXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c27-20(23-11-14-5-8-21-9-6-14)17-13-28-19(26-17)7-10-22-12-18-24-15-3-1-2-4-16(15)25-18/h1-6,8-9,13,22H,7,10-12H2,(H,23,27)(H,24,25).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 392.49 g/mol, XLogP of 2.68, 8 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-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129067209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).