6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine

C23H22FN5S — CID 59457802

IUPAC6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine
SMILESCC(C)CCn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIInChI=1S/C23H22FN5S/c1-14(2)9-10-28-19-13-16(5-8-18(19)26-22(28)25)21-20(15-3-6-17(24)7-4-15)27-23-29(21)11-12-30-23/h3-8,11-14H,9-10H2,1-2H3,(H2,25,26)
InChIKeyWQVMUAYXLKGWNQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.85
Rot. Bonds5

About 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine

6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine (PubChem CID 59457802) has the molecular formula C23H22FN5S and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine
PubChem CID59457802
Molecular FormulaC23H22FN5S
Molecular Weight419.53 g/mol
Exact Mass419.16
IUPAC Name6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine
SMILESCC(C)CCn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIInChI=1S/C23H22FN5S/c1-14(2)9-10-28-19-13-16(5-8-18(19)26-22(28)25)21-20(15-3-6-17(24)7-4-15)27-23-29(21)11-12-30-23/h3-8,11-14H,9-10H2,1-2H3,(H2,25,26)
InChIKeyWQVMUAYXLKGWNQ-UHFFFAOYSA-N
XLogP5.85
TPSA61.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine?
The IUPAC name of 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine (CID 59457802) is 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine.
What is the SMILES notation for 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine?
The canonical SMILES for 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine is CC(C)CCn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21.
What is the InChIKey of 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine?
The InChIKey is WQVMUAYXLKGWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5S/c1-14(2)9-10-28-19-13-16(5-8-18(19)26-22(28)25)21-20(15-3-6-17(24)7-4-15)27-23-29(21)11-12-30-23/h3-8,11-14H,9-10H2,1-2H3,(H2,25,26).
What are the key properties of 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine?
6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine has a molecular weight of 419.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3-methylbutyl)benzimidazol-2-amine is sourced from PubChem (CID 59457802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).