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

C25H28N6OS — CID 129052310

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1N1CCCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C25H28N6OS/c32-25(27-15-18-7-1-4-10-22(18)31-13-5-6-14-31)21-17-33-24(30-21)11-12-26-16-23-28-19-8-2-3-9-20(19)29-23/h1-4,7-10,17,26H,5-6,11-16H2,(H,27,32)(H,28,29)
InChIKeyUHVHYOXGSGAEEB-UHFFFAOYSA-N
MW460.61 g/mol
LogP3.88
Rot. Bonds9

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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052310) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052310
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1N1CCCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C25H28N6OS/c32-25(27-15-18-7-1-4-10-22(18)31-13-5-6-14-31)21-17-33-24(30-21)11-12-26-16-23-28-19-8-2-3-9-20(19)29-23/h1-4,7-10,17,26H,5-6,11-16H2,(H,27,32)(H,28,29)
InChIKeyUHVHYOXGSGAEEB-UHFFFAOYSA-N
XLogP3.88
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.88
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-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 163716088
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-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067209
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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052200
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052139
2-[4-(1H-benzimidazol-2-yl)butyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 147616507
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-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
2-[2-[[2-(1H-benzimidazol-2-yl)acetyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052446
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide
CID 129076339

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052310) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1N1CCCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UHVHYOXGSGAEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c32-25(27-15-18-7-1-4-10-22(18)31-13-5-6-14-31)21-17-33-24(30-21)11-12-26-16-23-28-19-8-2-3-9-20(19)29-23/h1-4,7-10,17,26H,5-6,11-16H2,(H,27,32)(H,28,29).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 460.61 g/mol, XLogP of 3.88, 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-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).