2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol

C24H22F6N4OS — CID 24817260

IUPAC2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol
SMILESCc1ccc(-c2csc(N(CCO)CCCn3c(C(F)(F)F)nc4cc(C(F)(F)F)ccc43)n2)cc1
InChIInChI=1S/C24H22F6N4OS/c1-15-3-5-16(6-4-15)19-14-36-22(32-19)33(11-12-35)9-2-10-34-20-8-7-17(23(25,26)27)13-18(20)31-21(34)24(28,29)30/h3-8,13-14,35H,2,9-12H2,1H3
InChIKeyUPNNPHYRLWLJHR-UHFFFAOYSA-N
MW528.52 g/mol
LogP6.39
Rot. Bonds8

About 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol

2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol (PubChem CID 24817260) has the molecular formula C24H22F6N4OS and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol
PubChem CID24817260
Molecular FormulaC24H22F6N4OS
Molecular Weight528.52 g/mol
Exact Mass528.14
IUPAC Name2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol
SMILESCc1ccc(-c2csc(N(CCO)CCCn3c(C(F)(F)F)nc4cc(C(F)(F)F)ccc43)n2)cc1
InChIInChI=1S/C24H22F6N4OS/c1-15-3-5-16(6-4-15)19-14-36-22(32-19)33(11-12-35)9-2-10-34-20-8-7-17(23(25,26)27)13-18(20)31-21(34)24(28,29)30/h3-8,13-14,35H,2,9-12H2,1H3
InChIKeyUPNNPHYRLWLJHR-UHFFFAOYSA-N
XLogP6.39
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol?
The IUPAC name of 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol (CID 24817260) is 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol.
What is the SMILES notation for 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol?
The canonical SMILES for 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol is Cc1ccc(-c2csc(N(CCO)CCCn3c(C(F)(F)F)nc4cc(C(F)(F)F)ccc43)n2)cc1.
What is the InChIKey of 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol?
The InChIKey is UPNNPHYRLWLJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4OS/c1-15-3-5-16(6-4-15)19-14-36-22(32-19)33(11-12-35)9-2-10-34-20-8-7-17(23(25,26)27)13-18(20)31-21(34)24(28,29)30/h3-8,13-14,35H,2,9-12H2,1H3.
What are the key properties of 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol?
2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol has a molecular weight of 528.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]propyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethanol is sourced from PubChem (CID 24817260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).