2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid

C13H21N3O2S — CID 79608252

IUPAC2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)c1nsc(N2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)11-14-12(19-15-11)16-6-4-9(5-7-16)8-10(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyYWSQQDOPVCAHII-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.53
Rot. Bonds3

About 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid

2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid (PubChem CID 79608252) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid
PubChem CID79608252
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)c1nsc(N2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)11-14-12(19-15-11)16-6-4-9(5-7-16)8-10(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyYWSQQDOPVCAHII-UHFFFAOYSA-N
XLogP2.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid (CID 79608252) is 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid is CC(C)(C)c1nsc(N2CCC(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid?
The InChIKey is YWSQQDOPVCAHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,3)11-14-12(19-15-11)16-6-4-9(5-7-16)8-10(17)18/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid?
2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).