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

C26H23FN4OS — CID 23724090

IUPAC2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol
SMILESCc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(F)cc4)cs3)nc3ccccc32)cc1
InChIInChI=1S/C26H23FN4OS/c1-17-6-8-18(9-7-17)14-31-24-5-3-2-4-21(24)28-25(31)22(15-32)29-26-30-23(16-33-26)19-10-12-20(27)13-11-19/h2-13,16,22,32H,14-15H2,1H3,(H,29,30)
InChIKeyPNLLPSRETNSELK-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.80
Rot. Bonds7

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

2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol (PubChem CID 23724090) has the molecular formula C26H23FN4OS and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol
PubChem CID23724090
Molecular FormulaC26H23FN4OS
Molecular Weight458.56 g/mol
Exact Mass458.16
IUPAC Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol
SMILESCc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(F)cc4)cs3)nc3ccccc32)cc1
InChIInChI=1S/C26H23FN4OS/c1-17-6-8-18(9-7-17)14-31-24-5-3-2-4-21(24)28-25(31)22(15-32)29-26-30-23(16-33-26)19-10-12-20(27)13-11-19/h2-13,16,22,32H,14-15H2,1H3,(H,29,30)
InChIKeyPNLLPSRETNSELK-UHFFFAOYSA-N
XLogP5.80
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol (CID 23724090) is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol is Cc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(F)cc4)cs3)nc3ccccc32)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
The InChIKey is PNLLPSRETNSELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4OS/c1-17-6-8-18(9-7-17)14-31-24-5-3-2-4-21(24)28-25(31)22(15-32)29-26-30-23(16-33-26)19-10-12-20(27)13-11-19/h2-13,16,22,32H,14-15H2,1H3,(H,29,30).
What are the key properties of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol?
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol has a molecular weight of 458.56 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 23724090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).