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

C8H11N3O2S — CID 117214538

IUPAC5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CN1CCCC1
InChIInChI=1S/C8H11N3O2S/c12-8(13)7-6(14-10-9-7)5-11-3-1-2-4-11/h1-5H2,(H,12,13)
InChIKeyBUZMYTKZCKSRQC-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.83
Rot. Bonds3

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

5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid (PubChem CID 117214538) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid
PubChem CID117214538
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CN1CCCC1
InChIInChI=1S/C8H11N3O2S/c12-8(13)7-6(14-10-9-7)5-11-3-1-2-4-11/h1-5H2,(H,12,13)
InChIKeyBUZMYTKZCKSRQC-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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Related Compounds

4-(Pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214299
5-[(Cyclopropylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214530
5-[(Cyclobutylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214532
5-[(Cyclopentylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214534
5-(Aminomethyl)thiadiazole-4-carboxylic acid
CID 117214535
5-(Methylaminomethyl)thiadiazole-4-carboxylic acid
CID 117214536
5-[(Dimethylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214537
5-(Piperidin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214539
5-(Azepan-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214540
5-(Piperazin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214541
5-(Morpholin-4-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214542
5-[(4-Methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid
CID 117214543

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid (CID 117214538) is 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1CN1CCCC1.
What is the InChIKey of 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid?
The InChIKey is BUZMYTKZCKSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c12-8(13)7-6(14-10-9-7)5-11-3-1-2-4-11/h1-5H2,(H,12,13).
What are the key properties of 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid?
5-(pyrrolidin-1-ylmethyl)thiadiazole-4-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 5-(pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).