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

C22H20F3N5O2S — CID 129052747

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)32-18-8-4-1-5-14(18)11-27-21(31)17-13-33-20(30-17)9-10-26-12-19-28-15-6-2-3-7-16(15)29-19/h1-8,13,26H,9-12H2,(H,27,31)(H,28,29)
InChIKeyVZGRANMISMQZGK-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.18
Rot. Bonds9

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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052747) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052747
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)32-18-8-4-1-5-14(18)11-27-21(31)17-13-33-20(30-17)9-10-26-12-19-28-15-6-2-3-7-16(15)29-19/h1-8,13,26H,9-12H2,(H,27,31)(H,28,29)
InChIKeyVZGRANMISMQZGK-UHFFFAOYSA-N
XLogP4.18
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.18
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-(Trifluoromethoxy)benzoyl]amino}-N-[6-(Trifluoromethyl)-1h-Benzimidazol-2-Yl]-1,3-Thiazole-4-Carboxamide
CID 70679288
2-(2-thiazol-4-ylbenzimidazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 24538043
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44433807
N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44433809
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(2-fluoro-4-methoxyphenyl)ethanone
CID 89726488
DYRKi
CID 117795528
2-(2,3-Dihydrobenzofuran-5-yl)-N-(4-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795644
2-(2,3-Dihydrobenzofuran-5-yl)-N-(6-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795796
US9732075, Example 4.147
CID 118127039
US9732075, Example 6.33
CID 118127079
US9732075, Example 5.245
CID 118127111
US9732075, Example 5.246
CID 118127140

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 129052747) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VZGRANMISMQZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c23-22(24,25)32-18-8-4-1-5-14(18)11-27-21(31)17-13-33-20(30-17)9-10-26-12-19-28-15-6-2-3-7-16(15)29-19/h1-8,13,26H,9-12H2,(H,27,31)(H,28,29).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 4.18, 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-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).