2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

C17H21N3S — CID 19209447

IUPAC2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCc1nn2cc(-c3ccc(C)cc3)nc2s1
InChIInChI=1S/C17H21N3S/c1-3-4-5-6-7-16-19-20-12-15(18-17(20)21-16)14-10-8-13(2)9-11-14/h8-12H,3-7H2,1-2H3
InChIKeyIPHLANPXKYOIKD-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.89
Rot. Bonds6

About 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 19209447) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID19209447
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCc1nn2cc(-c3ccc(C)cc3)nc2s1
InChIInChI=1S/C17H21N3S/c1-3-4-5-6-7-16-19-20-12-15(18-17(20)21-16)14-10-8-13(2)9-11-14/h8-12H,3-7H2,1-2H3
InChIKeyIPHLANPXKYOIKD-UHFFFAOYSA-N
XLogP4.89
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209455
2-butyl-6-(4-ethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644204
6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209453
6-(4-chlorophenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209415
6-(2,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209454
6-(2-ethoxyphenyl)-2-pentylimidazo[2,1-b][1,3,4]thiadiazole
CID 23608896
2-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 9122841
6-(4-bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 703338
2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethanamine
CID 28750647
2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethanamine;hydrochloride
CID 82020644
2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209390
[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanamine;hydrochloride
CID 82020599

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 19209447) is 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCCCCCc1nn2cc(-c3ccc(C)cc3)nc2s1.
What is the InChIKey of 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is IPHLANPXKYOIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-3-4-5-6-7-16-19-20-12-15(18-17(20)21-16)14-10-8-13(2)9-11-14/h8-12H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 299.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 19209447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).