2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride

C19H27Cl2FN4OS — CID 119392498

IUPAC2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCN1CCNCC1
InChIInChI=1S/C19H25FN4OS.2ClH/c20-16-4-2-15(3-5-16)12-19-23-17(14-26-19)13-18(25)22-6-1-9-24-10-7-21-8-11-24;;/h2-5,14,21H,1,6-13H2,(H,22,25);2*1H
InChIKeyPPDQUUIYVGCWAB-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.67
Rot. Bonds8

About 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride (PubChem CID 119392498) has the molecular formula C19H27Cl2FN4OS and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
PubChem CID119392498
Molecular FormulaC19H27Cl2FN4OS
Molecular Weight449.42 g/mol
Exact Mass448.13
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCN1CCNCC1
InChIInChI=1S/C19H25FN4OS.2ClH/c20-16-4-2-15(3-5-16)12-19-23-17(14-26-19)13-18(25)22-6-1-9-24-10-7-21-8-11-24;;/h2-5,14,21H,1,6-13H2,(H,22,25);2*1H
InChIKeyPPDQUUIYVGCWAB-UHFFFAOYSA-N
XLogP2.67
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 154859701
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119501988
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394536
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119451715
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119392951
N-[4-[2-oxo-2-(3-piperazin-1-ylpropylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;dihydrochloride
CID 119394325
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394025
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119471680
2-(4-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119164452
2-(4-ethylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119393087
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(2-hydroxypropyl)acetamide
CID 110907848
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 82547503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride (CID 119392498) is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride is Cl.Cl.O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCN1CCNCC1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The InChIKey is PPDQUUIYVGCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS.2ClH/c20-16-4-2-15(3-5-16)12-19-23-17(14-26-19)13-18(25)22-6-1-9-24-10-7-21-8-11-24;;/h2-5,14,21H,1,6-13H2,(H,22,25);2*1H.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride has a molecular weight of 449.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride is sourced from PubChem (CID 119392498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).