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

C21H19F3N4OS — CID 42601037

IUPAC4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1
InChIInChI=1S/C21H19F3N4OS/c1-13-26-17-11-15(21(22,23)24)5-8-19(17)28(13)10-9-25-20-27-18(12-30-20)14-3-6-16(29-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyKWAFPBBTTZUGEM-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.61
Rot. Bonds6

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

4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine (PubChem CID 42601037) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
PubChem CID42601037
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1
InChIInChI=1S/C21H19F3N4OS/c1-13-26-17-11-15(21(22,23)24)5-8-19(17)28(13)10-9-25-20-27-18(12-30-20)14-3-6-16(29-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyKWAFPBBTTZUGEM-UHFFFAOYSA-N
XLogP5.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine (CID 42601037) is 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine is COc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
The InChIKey is KWAFPBBTTZUGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-13-26-17-11-15(21(22,23)24)5-8-19(17)28(13)10-9-25-20-27-18(12-30-20)14-3-6-16(29-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,25,27).
What are the key properties of 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine?
4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine has a molecular weight of 432.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[2-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 42601037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).