4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine

C22H23FN4S — CID 59457801

IUPAC4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCNc1cc(-c2c(-c3ccc(F)cc3)nc3sccn23)ccc1N
InChIInChI=1S/C22H23FN4S/c1-14(2)9-10-25-19-13-16(5-8-18(19)24)21-20(15-3-6-17(23)7-4-15)26-22-27(21)11-12-28-22/h3-8,11-14,25H,9-10,24H2,1-2H3
InChIKeyJJCZSDNNGSFTDZ-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.91
Rot. Bonds6

About 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine

4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine (PubChem CID 59457801) has the molecular formula C22H23FN4S and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine
PubChem CID59457801
Molecular FormulaC22H23FN4S
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCNc1cc(-c2c(-c3ccc(F)cc3)nc3sccn23)ccc1N
InChIInChI=1S/C22H23FN4S/c1-14(2)9-10-25-19-13-16(5-8-18(19)24)21-20(15-3-6-17(23)7-4-15)26-22-27(21)11-12-28-22/h3-8,11-14,25H,9-10,24H2,1-2H3
InChIKeyJJCZSDNNGSFTDZ-UHFFFAOYSA-N
XLogP5.91
TPSA55.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine (CID 59457801) is 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine is CC(C)CCNc1cc(-c2c(-c3ccc(F)cc3)nc3sccn23)ccc1N.
What is the InChIKey of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine?
The InChIKey is JJCZSDNNGSFTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4S/c1-14(2)9-10-25-19-13-16(5-8-18(19)24)21-20(15-3-6-17(23)7-4-15)26-22-27(21)11-12-28-22/h3-8,11-14,25H,9-10,24H2,1-2H3.
What are the key properties of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine?
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine has a molecular weight of 394.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-N-(3-methylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 59457801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).