2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H27FN6OS — CID 86901810

IUPAC2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCCCN3CCN(c4ccccc4F)CC3)sc2n1
InChIInChI=1S/C21H27FN6OS/c1-2-6-16-15-19(29)28-21(24-16)30-20(25-28)23-9-5-10-26-11-13-27(14-12-26)18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,23,25)
InChIKeyGXTGKCDXXZFIRI-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.87
Rot. Bonds8

About 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 86901810) has the molecular formula C21H27FN6OS and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID86901810
Molecular FormulaC21H27FN6OS
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCCCN3CCN(c4ccccc4F)CC3)sc2n1
InChIInChI=1S/C21H27FN6OS/c1-2-6-16-15-19(29)28-21(24-16)30-20(25-28)23-9-5-10-26-11-13-27(14-12-26)18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,23,25)
InChIKeyGXTGKCDXXZFIRI-UHFFFAOYSA-N
XLogP2.87
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133495802
4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 133270188
2-[2-(cyclopropylmethoxy)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86900434
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044
2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187
2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477046
N-(1,3-benzothiazol-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide;hydrochloride
CID 122186391
1-[3-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]propyl]-4-(2-fluorophenyl)piperazine
CID 68559610
N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390054
2-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133315722
2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20893248

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 86901810) is 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NCCCN3CCN(c4ccccc4F)CC3)sc2n1.
What is the InChIKey of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GXTGKCDXXZFIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6OS/c1-2-6-16-15-19(29)28-21(24-16)30-20(25-28)23-9-5-10-26-11-13-27(14-12-26)18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,23,25).
What are the key properties of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 430.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 86901810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).