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

C22H34Cl2N4OS — CID 14201472

IUPACN-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2cn3nc(C)sc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H32N4OS.2ClH/c1-4-6-13-25(14-7-5-2)15-8-16-27-20-11-9-19(10-12-20)21-17-26-22(23-21)28-18(3)24-26;;/h9-12,17H,4-8,13-16H2,1-3H3;2*1H
InChIKeyYPKMOOCVBJLJJG-UHFFFAOYSA-N
MW473.51 g/mol
LogP6.28
Rot. Bonds12

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

N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride (PubChem CID 14201472) has the molecular formula C22H34Cl2N4OS and a molecular weight of 473.51 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride
PubChem CID14201472
Molecular FormulaC22H34Cl2N4OS
Molecular Weight473.51 g/mol
Exact Mass472.18
IUPAC NameN-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2cn3nc(C)sc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H32N4OS.2ClH/c1-4-6-13-25(14-7-5-2)15-8-16-27-20-11-9-19(10-12-20)21-17-26-22(23-21)28-18(3)24-26;;/h9-12,17H,4-8,13-16H2,1-3H3;2*1H
InChIKeyYPKMOOCVBJLJJG-UHFFFAOYSA-N
XLogP6.28
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
The IUPAC name of N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride (CID 14201472) is N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride.
What is the SMILES notation for N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
The canonical SMILES for N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride is CCCCN(CCCC)CCCOc1ccc(-c2cn3nc(C)sc3n2)cc1.Cl.Cl.
What is the InChIKey of N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
The InChIKey is YPKMOOCVBJLJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.2ClH/c1-4-6-13-25(14-7-5-2)15-8-16-27-20-11-9-19(10-12-20)21-17-26-22(23-21)28-18(3)24-26;;/h9-12,17H,4-8,13-16H2,1-3H3;2*1H.
What are the key properties of N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride?
N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride has a molecular weight of 473.51 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenoxy]propyl]butan-1-amine;dihydrochloride is sourced from PubChem (CID 14201472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).