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

C17H18N6O3S — CID 24988355

IUPAC4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nn3c(=O)cc(N4CCNCC4)nc3s2)cc1
InChIInChI=1S/C17H18N6O3S/c24-14-9-13(22-7-5-18-6-8-22)20-17-23(14)21-16(27-17)19-10-11-1-3-12(4-2-11)15(25)26/h1-4,9,18H,5-8,10H2,(H,19,21)(H,25,26)
InChIKeyUCDQBODBDNZMRW-UHFFFAOYSA-N
MW386.44 g/mol
LogP0.87
Rot. Bonds5

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

4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid (PubChem CID 24988355) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid
PubChem CID24988355
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nn3c(=O)cc(N4CCNCC4)nc3s2)cc1
InChIInChI=1S/C17H18N6O3S/c24-14-9-13(22-7-5-18-6-8-22)20-17-23(14)21-16(27-17)19-10-11-1-3-12(4-2-11)15(25)26/h1-4,9,18H,5-8,10H2,(H,19,21)(H,25,26)
InChIKeyUCDQBODBDNZMRW-UHFFFAOYSA-N
XLogP0.87
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid (CID 24988355) is 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2nn3c(=O)cc(N4CCNCC4)nc3s2)cc1.
What is the InChIKey of 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid?
The InChIKey is UCDQBODBDNZMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c24-14-9-13(22-7-5-18-6-8-22)20-17-23(14)21-16(27-17)19-10-11-1-3-12(4-2-11)15(25)26/h1-4,9,18H,5-8,10H2,(H,19,21)(H,25,26).
What are the key properties of 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid?
4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid has a molecular weight of 386.44 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 24988355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).