2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H18FN5O3S — CID 50802913

IUPAC2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccco1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C21H18FN5O3S/c22-15-5-3-14(4-6-15)19-24-27-18(28)12-16(23-21(27)31-19)13-25-7-9-26(10-8-25)20(29)17-2-1-11-30-17/h1-6,11-12H,7-10,13H2
InChIKeyPGGIBWJGHNBPFD-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.51
Rot. Bonds4

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

2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802913) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802913
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccco1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C21H18FN5O3S/c22-15-5-3-14(4-6-15)19-24-27-18(28)12-16(23-21(27)31-19)13-25-7-9-26(10-8-25)20(29)17-2-1-11-30-17/h1-6,11-12H,7-10,13H2
InChIKeyPGGIBWJGHNBPFD-UHFFFAOYSA-N
XLogP2.51
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803204
2-(2-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
furan-2-yl-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 37376323
2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322246
7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802969
2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94081540
7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803044
[4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1441427
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50802913) is 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccco1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PGGIBWJGHNBPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c22-15-5-3-14(4-6-15)19-24-27-18(28)12-16(23-21(27)31-19)13-25-7-9-26(10-8-25)20(29)17-2-1-11-30-17/h1-6,11-12H,7-10,13H2.
What are the key properties of 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 439.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).