4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid

C8H11N3O2S — CID 117214299

IUPAC4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1CN1CCCC1
InChIInChI=1S/C8H11N3O2S/c12-8(13)7-6(9-10-14-7)5-11-3-1-2-4-11/h1-5H2,(H,12,13)
InChIKeyKMEOPAJDVJMMLL-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.83
Rot. Bonds3

About 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid

4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid (PubChem CID 117214299) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid
PubChem CID117214299
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1CN1CCCC1
InChIInChI=1S/C8H11N3O2S/c12-8(13)7-6(9-10-14-7)5-11-3-1-2-4-11/h1-5H2,(H,12,13)
InChIKeyKMEOPAJDVJMMLL-UHFFFAOYSA-N
XLogP0.83
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid (CID 117214299) is 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid is O=C(O)c1snnc1CN1CCCC1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid?
The InChIKey is KMEOPAJDVJMMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c12-8(13)7-6(9-10-14-7)5-11-3-1-2-4-11/h1-5H2,(H,12,13).
What are the key properties of 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid?
4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).