3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid

C19H24N4O3S — CID 2809966

IUPAC3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C19H24N4O3S/c1-19(2,13-16(25)26)12-15(24)22-8-10-23(11-9-22)18-20-17(21-27-18)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,25,26)
InChIKeyUWOBDVQDROMWRT-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.74
Rot. Bonds6

About 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid (PubChem CID 2809966) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid
PubChem CID2809966
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C19H24N4O3S/c1-19(2,13-16(25)26)12-15(24)22-8-10-23(11-9-22)18-20-17(21-27-18)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,25,26)
InChIKeyUWOBDVQDROMWRT-UHFFFAOYSA-N
XLogP2.74
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid (CID 2809966) is 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid?
The InChIKey is UWOBDVQDROMWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-19(2,13-16(25)26)12-15(24)22-8-10-23(11-9-22)18-20-17(21-27-18)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,25,26).
What are the key properties of 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid has a molecular weight of 388.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 2809966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).