4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine

C27H22F4N4S — CID 23724125

IUPAC4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H22F4N4S/c1-16-3-5-18(6-4-16)14-35-24-12-9-20(27(29,30)31)13-22(24)33-25(35)17(2)32-26-34-23(15-36-26)19-7-10-21(28)11-8-19/h3-13,15,17H,14H2,1-2H3,(H,32,34)
InChIKeyMLTAATMEYPMSKQ-UHFFFAOYSA-N
MW510.56 g/mol
LogP7.85
Rot. Bonds6

About 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine

4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine (PubChem CID 23724125) has the molecular formula C27H22F4N4S and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
PubChem CID23724125
Molecular FormulaC27H22F4N4S
Molecular Weight510.56 g/mol
Exact Mass510.15
IUPAC Name4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H22F4N4S/c1-16-3-5-18(6-4-16)14-35-24-12-9-20(27(29,30)31)13-22(24)33-25(35)17(2)32-26-34-23(15-36-26)19-7-10-21(28)11-8-19/h3-13,15,17H,14H2,1-2H3,(H,32,34)
InChIKeyMLTAATMEYPMSKQ-UHFFFAOYSA-N
XLogP7.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide
CID 5719375
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 2326992
N-(2-naphthyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide
CID 3984960
2-(2-thiazol-4-ylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9400179
N-{4-[2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-1,3-benzothiazol-2-amine
CID 9842708
Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-imidazol-1-yl-propyl)-phenyl]-amine
CID 9870337
1-benzyl-2-thiazol-4-yl-1H-benzoimidazole
CID 11208551
(S)-N-(1-(1-(3-(4-(4-p-tolylthiazol-2-yl)piperazin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
CID 24819709
Antitumor agent-3
CID 73427118
2-[4-(4-Fluoro-phenyl)-thiazol-2-ylamino]-2-[1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-ethanol
CID 23724090
[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-yl]-{1-[1-(4-methyl-benzyl)-5-trifluoromethyl-1H-benzoimidazol-2-yl]-ethyl}-amine
CID 23724083
3-(2-{2-[4-(4-Chloro-phenyl)-thiazol-2-ylamino]-ethyl}-5-trifluoromethyl-benzoimidazol-1-yl)-propan-1-ol
CID 23724124

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine (CID 23724125) is 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine is Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
The InChIKey is MLTAATMEYPMSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4S/c1-16-3-5-18(6-4-16)14-35-24-12-9-20(27(29,30)31)13-22(24)33-25(35)17(2)32-26-34-23(15-36-26)19-7-10-21(28)11-8-19/h3-13,15,17H,14H2,1-2H3,(H,32,34).
What are the key properties of 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine?
4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine has a molecular weight of 510.56 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[1-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 23724125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).