4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine

C21H19F3N4S — CID 42601095

IUPAC4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1
InChIInChI=1S/C21H19F3N4S/c1-13-3-5-15(6-4-13)18-12-29-20(27-18)25-9-10-28-14(2)26-17-11-16(21(22,23)24)7-8-19(17)28/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyCWQJXFZNWRPMIF-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.91
Rot. Bonds5

About 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine

4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine (PubChem CID 42601095) has the molecular formula C21H19F3N4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
PubChem CID42601095
Molecular FormulaC21H19F3N4S
Molecular Weight416.47 g/mol
Exact Mass416.13
IUPAC Name4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1
InChIInChI=1S/C21H19F3N4S/c1-13-3-5-15(6-4-13)18-12-29-20(27-18)25-9-10-28-14(2)26-17-11-16(21(22,23)24)7-8-19(17)28/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyCWQJXFZNWRPMIF-UHFFFAOYSA-N
XLogP5.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine (CID 42601095) is 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine is Cc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The InChIKey is CWQJXFZNWRPMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4S/c1-13-3-5-15(6-4-13)18-12-29-20(27-18)25-9-10-28-14(2)26-17-11-16(21(22,23)24)7-8-19(17)28/h3-8,11-12H,9-10H2,1-2H3,(H,25,27).
What are the key properties of 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine has a molecular weight of 416.47 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 42601095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).