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

C23H16F3N5OS — CID 90466812

IUPACN-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H16F3N5OS/c1-13-9-18-19(29-21(28-18)15-3-2-4-16(10-15)32-23(24,25)26)11-17(13)30-22-31-20(12-33-22)14-5-7-27-8-6-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyRTVACQFQZIZLQC-UHFFFAOYSA-N
MW467.48 g/mol
LogP6.70
Rot. Bonds5

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

N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 90466812) has the molecular formula C23H16F3N5OS and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID90466812
Molecular FormulaC23H16F3N5OS
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC NameN-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H16F3N5OS/c1-13-9-18-19(29-21(28-18)15-3-2-4-16(10-15)32-23(24,25)26)11-17(13)30-22-31-20(12-33-22)14-5-7-27-8-6-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyRTVACQFQZIZLQC-UHFFFAOYSA-N
XLogP6.70
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 56.70
H-Bond Donors ≤ 52
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-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 90466812) is N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is RTVACQFQZIZLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5OS/c1-13-9-18-19(29-21(28-18)15-3-2-4-16(10-15)32-23(24,25)26)11-17(13)30-22-31-20(12-33-22)14-5-7-27-8-6-14/h2-12H,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 467.48 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90466812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).