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

C26H26FN5O2S — CID 50803201

IUPAC2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1)c1ccccc1
InChIInChI=1S/C26H26FN5O2S/c1-2-20(18-8-4-3-5-9-18)25(34)31-14-12-30(13-15-31)17-19-16-23(33)32-26(28-19)35-24(29-32)21-10-6-7-11-22(21)27/h3-11,16,20H,2,12-15,17H2,1H3
InChIKeyQDBPVANCZKDKOS-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.80
Rot. Bonds6

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

2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803201) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803201
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1)c1ccccc1
InChIInChI=1S/C26H26FN5O2S/c1-2-20(18-8-4-3-5-9-18)25(34)31-14-12-30(13-15-31)17-19-16-23(33)32-26(28-19)35-24(29-32)21-10-6-7-11-22(21)27/h3-11,16,20H,2,12-15,17H2,1H3
InChIKeyQDBPVANCZKDKOS-UHFFFAOYSA-N
XLogP3.80
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803201) is 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCC(C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1)c1ccccc1.
What is the InChIKey of 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QDBPVANCZKDKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-2-20(18-8-4-3-5-9-18)25(34)31-14-12-30(13-15-31)17-19-16-23(33)32-26(28-19)35-24(29-32)21-10-6-7-11-22(21)27/h3-11,16,20H,2,12-15,17H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 491.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-7-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).