N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride

C22H33Cl2N3OS — CID 14201470

IUPACN-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2cn3ccsc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H31N3OS.2ClH/c1-3-5-12-24(13-6-4-2)14-7-16-26-20-10-8-19(9-11-20)21-18-25-15-17-27-22(25)23-21;;/h8-11,15,17-18H,3-7,12-14,16H2,1-2H3;2*1H
InChIKeyVSJPAYBCOSLYJD-UHFFFAOYSA-N
MW458.50 g/mol
LogP6.58
Rot. Bonds12

About N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride

N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride (PubChem CID 14201470) has the molecular formula C22H33Cl2N3OS and a molecular weight of 458.50 g/mol. Its IUPAC name is N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride
PubChem CID14201470
Molecular FormulaC22H33Cl2N3OS
Molecular Weight458.50 g/mol
Exact Mass457.17
IUPAC NameN-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2cn3ccsc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H31N3OS.2ClH/c1-3-5-12-24(13-6-4-2)14-7-16-26-20-10-8-19(9-11-20)21-18-25-15-17-27-22(25)23-21;;/h8-11,15,17-18H,3-7,12-14,16H2,1-2H3;2*1H
InChIKeyVSJPAYBCOSLYJD-UHFFFAOYSA-N
XLogP6.58
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride?
The IUPAC name of N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride (CID 14201470) is N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride.
What is the SMILES notation for N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride?
The canonical SMILES for N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride is CCCCN(CCCC)CCCOc1ccc(-c2cn3ccsc3n2)cc1.Cl.Cl.
What is the InChIKey of N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride?
The InChIKey is VSJPAYBCOSLYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS.2ClH/c1-3-5-12-24(13-6-4-2)14-7-16-26-20-10-8-19(9-11-20)21-18-25-15-17-27-22(25)23-21;;/h8-11,15,17-18H,3-7,12-14,16H2,1-2H3;2*1H.
What are the key properties of N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride?
N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride has a molecular weight of 458.50 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenoxy)propyl]butan-1-amine;dihydrochloride is sourced from PubChem (CID 14201470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).