N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide

C23H21F3N4OS — CID 161412485

IUPACN-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1csc(CCCCc2nc3ccc(C(F)(F)F)cc3[nH]2)n1
InChIInChI=1S/C23H21F3N4OS/c24-23(25,26)16-10-11-17-18(12-16)29-20(28-17)8-4-5-9-21-30-19(14-32-21)22(31)27-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14H,4-5,8-9,13H2,(H,27,31)(H,28,29)
InChIKeyVVQSOXYPGCITJJ-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.53
Rot. Bonds8

About N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide (PubChem CID 161412485) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide
PubChem CID161412485
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC NameN-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1csc(CCCCc2nc3ccc(C(F)(F)F)cc3[nH]2)n1
InChIInChI=1S/C23H21F3N4OS/c24-23(25,26)16-10-11-17-18(12-16)29-20(28-17)8-4-5-9-21-30-19(14-32-21)22(31)27-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14H,4-5,8-9,13H2,(H,27,31)(H,28,29)
InChIKeyVVQSOXYPGCITJJ-UHFFFAOYSA-N
XLogP5.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 157487861
N-benzyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxamide
CID 46003395
2-[4-(1H-benzimidazol-2-yl)butyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 147616507
2-[4-(1H-benzimidazol-2-yl)butyl]-N-benzyl-N-methyl-1,3-thiazole-4-carboxamide
CID 162012350
N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide
CID 160926011
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-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067209
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-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 158549459
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 70713753

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide (CID 161412485) is N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1)c1csc(CCCCc2nc3ccc(C(F)(F)F)cc3[nH]2)n1.
What is the InChIKey of N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VVQSOXYPGCITJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c24-23(25,26)16-10-11-17-18(12-16)29-20(28-17)8-4-5-9-21-30-19(14-32-21)22(31)27-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14H,4-5,8-9,13H2,(H,27,31)(H,28,29).
What are the key properties of N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 161412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).