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

C23H16F3N5S — CID 90466815

IUPACN-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H16F3N5S/c1-13-10-18-19(29-21(28-18)15-2-4-16(5-3-15)23(24,25)26)11-17(13)30-22-31-20(12-32-22)14-6-8-27-9-7-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyZSCXDXCAXGANAA-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.82
Rot. Bonds4

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

N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 90466815) has the molecular formula C23H16F3N5S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID90466815
Molecular FormulaC23H16F3N5S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC NameN-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H16F3N5S/c1-13-10-18-19(29-21(28-18)15-2-4-16(5-3-15)23(24,25)26)11-17(13)30-22-31-20(12-32-22)14-6-8-27-9-7-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyZSCXDXCAXGANAA-UHFFFAOYSA-N
XLogP6.82
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 90466815) is N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2cc1Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is ZSCXDXCAXGANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5S/c1-13-10-18-19(29-21(28-18)15-2-4-16(5-3-15)23(24,25)26)11-17(13)30-22-31-20(12-32-22)14-6-8-27-9-7-14/h2-12H,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 451.48 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90466815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).