4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid

C22H19N5O3S — CID 44820652

IUPAC4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1
InChIInChI=1S/C22H19N5O3S/c28-19-13-18(26-10-8-23-9-11-26)24-22-27(19)25-20(31-22)17-3-1-2-16(12-17)14-4-6-15(7-5-14)21(29)30/h1-7,12-13,23H,8-11H2,(H,29,30)
InChIKeyIPUKQDAXCONVQT-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.59
Rot. Bonds4

About 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid

4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid (PubChem CID 44820652) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid
PubChem CID44820652
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1
InChIInChI=1S/C22H19N5O3S/c28-19-13-18(26-10-8-23-9-11-26)24-22-27(19)25-20(31-22)17-3-1-2-16(12-17)14-4-6-15(7-5-14)21(29)30/h1-7,12-13,23H,8-11H2,(H,29,30)
InChIKeyIPUKQDAXCONVQT-UHFFFAOYSA-N
XLogP2.59
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid (CID 44820652) is 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1.
What is the InChIKey of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid?
The InChIKey is IPUKQDAXCONVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-19-13-18(26-10-8-23-9-11-26)24-22-27(19)25-20(31-22)17-3-1-2-16(12-17)14-4-6-15(7-5-14)21(29)30/h1-7,12-13,23H,8-11H2,(H,29,30).
What are the key properties of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid?
4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid has a molecular weight of 433.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 44820652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).