N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride

C23H35Cl2N3OS — CID 14201523

IUPACN-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2nc3sccn3c2C)cc1.Cl.Cl
InChIInChI=1S/C23H33N3OS.2ClH/c1-4-6-13-25(14-7-5-2)15-8-17-27-21-11-9-20(10-12-21)22-19(3)26-16-18-28-23(26)24-22;;/h9-12,16,18H,4-8,13-15,17H2,1-3H3;2*1H
InChIKeyOAKZSXWOYAAVLG-UHFFFAOYSA-N
MW472.53 g/mol
LogP6.89
Rot. Bonds12

About N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride

N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride (PubChem CID 14201523) has the molecular formula C23H35Cl2N3OS and a molecular weight of 472.53 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride
PubChem CID14201523
Molecular FormulaC23H35Cl2N3OS
Molecular Weight472.53 g/mol
Exact Mass471.19
IUPAC NameN-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2nc3sccn3c2C)cc1.Cl.Cl
InChIInChI=1S/C23H33N3OS.2ClH/c1-4-6-13-25(14-7-5-2)15-8-17-27-21-11-9-20(10-12-21)22-19(3)26-16-18-28-23(26)24-22;;/h9-12,16,18H,4-8,13-15,17H2,1-3H3;2*1H
InChIKeyOAKZSXWOYAAVLG-UHFFFAOYSA-N
XLogP6.89
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.89
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-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
The IUPAC name of N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride (CID 14201523) is N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride.
What is the SMILES notation for N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
The canonical SMILES for N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride is CCCCN(CCCC)CCCOc1ccc(-c2nc3sccn3c2C)cc1.Cl.Cl.
What is the InChIKey of N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
The InChIKey is OAKZSXWOYAAVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS.2ClH/c1-4-6-13-25(14-7-5-2)15-8-17-27-21-11-9-20(10-12-21)22-19(3)26-16-18-28-23(26)24-22;;/h9-12,16,18H,4-8,13-15,17H2,1-3H3;2*1H.
What are the key properties of N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
N-butyl-N-[3-[4-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride has a molecular weight of 472.53 g/mol, XLogP of 6.89, 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-(5-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride is sourced from PubChem (CID 14201523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).