2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol

C23H23F3N4OS — CID 24817256

IUPAC2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol
SMILESCc1ccc(-c2csc(N(CCO)CCCn3c(C(F)(F)F)nc4ccccc43)n2)cc1
InChIInChI=1S/C23H23F3N4OS/c1-16-7-9-17(10-8-16)19-15-32-22(28-19)29(13-14-31)11-4-12-30-20-6-3-2-5-18(20)27-21(30)23(24,25)26/h2-3,5-10,15,31H,4,11-14H2,1H3
InChIKeyHWUPAXRKPCTSGW-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.38
Rot. Bonds8

About 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol (PubChem CID 24817256) has the molecular formula C23H23F3N4OS and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol
PubChem CID24817256
Molecular FormulaC23H23F3N4OS
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol
SMILESCc1ccc(-c2csc(N(CCO)CCCn3c(C(F)(F)F)nc4ccccc43)n2)cc1
InChIInChI=1S/C23H23F3N4OS/c1-16-7-9-17(10-8-16)19-15-32-22(28-19)29(13-14-31)11-4-12-30-20-6-3-2-5-18(20)27-21(30)23(24,25)26/h2-3,5-10,15,31H,4,11-14H2,1H3
InChIKeyHWUPAXRKPCTSGW-UHFFFAOYSA-N
XLogP5.38
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol (CID 24817256) is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol is Cc1ccc(-c2csc(N(CCO)CCCn3c(C(F)(F)F)nc4ccccc43)n2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol?
The InChIKey is HWUPAXRKPCTSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4OS/c1-16-7-9-17(10-8-16)19-15-32-22(28-19)29(13-14-31)11-4-12-30-20-6-3-2-5-18(20)27-21(30)23(24,25)26/h2-3,5-10,15,31H,4,11-14H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol?
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol has a molecular weight of 460.53 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-[3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]amino]ethanol is sourced from PubChem (CID 24817256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).