N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine

C24H18F3N5S — CID 90467684

IUPACN-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2c(cc1Nc1nc(-c3ccncc3)cs1)nc(-c1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C24H18F3N5S/c1-14-10-21-19(29-22(32(21)2)16-4-3-5-17(11-16)24(25,26)27)12-18(14)30-23-31-20(13-33-23)15-6-8-28-9-7-15/h3-13H,1-2H3,(H,30,31)
InChIKeyZYFUQUPIQPDZKL-UHFFFAOYSA-N
MW465.50 g/mol
LogP6.83
Rot. Bonds4

About N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine

N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 90467684) has the molecular formula C24H18F3N5S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID90467684
Molecular FormulaC24H18F3N5S
Molecular Weight465.50 g/mol
Exact Mass465.12
IUPAC NameN-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2c(cc1Nc1nc(-c3ccncc3)cs1)nc(-c1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C24H18F3N5S/c1-14-10-21-19(29-22(32(21)2)16-4-3-5-17(11-16)24(25,26)27)12-18(14)30-23-31-20(13-33-23)15-6-8-28-9-7-15/h3-13H,1-2H3,(H,30,31)
InChIKeyZYFUQUPIQPDZKL-UHFFFAOYSA-N
XLogP6.83
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_M(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 90467684) is N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is Cc1cc2c(cc1Nc1nc(-c3ccncc3)cs1)nc(-c1cccc(C(F)(F)F)c1)n2C.
What is the InChIKey of N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is ZYFUQUPIQPDZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5S/c1-14-10-21-19(29-22(32(21)2)16-4-3-5-17(11-16)24(25,26)27)12-18(14)30-23-31-20(13-33-23)15-6-8-28-9-7-15/h3-13H,1-2H3,(H,30,31).
What are the key properties of N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 465.50 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,6-dimethyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90467684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).