2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H17N3O2S2 — CID 55061858

IUPAC2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC1CCN(c2nnc(SCC(=O)O)s2)C(C)C1
InChIInChI=1S/C11H17N3O2S2/c1-7-3-4-14(8(2)5-7)10-12-13-11(18-10)17-6-9(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyBLTSZEUTCRPWTM-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.34
Rot. Bonds4

About 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 55061858) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID55061858
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC1CCN(c2nnc(SCC(=O)O)s2)C(C)C1
InChIInChI=1S/C11H17N3O2S2/c1-7-3-4-14(8(2)5-7)10-12-13-11(18-10)17-6-9(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyBLTSZEUTCRPWTM-UHFFFAOYSA-N
XLogP2.34
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 55061858) is 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC1CCN(c2nnc(SCC(=O)O)s2)C(C)C1.
What is the InChIKey of 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is BLTSZEUTCRPWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-7-3-4-14(8(2)5-7)10-12-13-11(18-10)17-6-9(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 287.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55061858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).