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

C26H22F3N5S — CID 90467963

IUPACN-[6-methyl-1-propan-2-yl-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(C)C
InChIInChI=1S/C26H22F3N5S/c1-15(2)34-23-11-16(3)20(32-25-33-22(14-35-25)17-7-9-30-10-8-17)13-21(23)31-24(34)18-5-4-6-19(12-18)26(27,28)29/h4-15H,1-3H3,(H,32,33)
InChIKeyUENKPGFLSLACJF-UHFFFAOYSA-N
MW493.56 g/mol
LogP7.87
Rot. Bonds5

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

N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 90467963) has the molecular formula C26H22F3N5S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID90467963
Molecular FormulaC26H22F3N5S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC NameN-[6-methyl-1-propan-2-yl-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(C)C
InChIInChI=1S/C26H22F3N5S/c1-15(2)34-23-11-16(3)20(32-25-33-22(14-35-25)17-7-9-30-10-8-17)13-21(23)31-24(34)18-5-4-6-19(12-18)26(27,28)29/h4-15H,1-3H3,(H,32,33)
InChIKeyUENKPGFLSLACJF-UHFFFAOYSA-N
XLogP7.87
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 57.87
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-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 90467963) is N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-1-propan-2-yl-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(C)C.
What is the InChIKey of N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is UENKPGFLSLACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5S/c1-15(2)34-23-11-16(3)20(32-25-33-22(14-35-25)17-7-9-30-10-8-17)13-21(23)31-24(34)18-5-4-6-19(12-18)26(27,28)29/h4-15H,1-3H3,(H,32,33).
What are the key properties of N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 493.56 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90467963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).