3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid

C8H11N3O2S — CID 82394205

IUPAC3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid
SMILESCN1CCCC1c1nsc(C(=O)O)n1
InChIInChI=1S/C8H11N3O2S/c1-11-4-2-3-5(11)6-9-7(8(12)13)14-10-6/h5H,2-4H2,1H3,(H,12,13)
InChIKeyKQTHILRHXGMZMN-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.00
Rot. Bonds2

About 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid

3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid (PubChem CID 82394205) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid
PubChem CID82394205
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid
SMILESCN1CCCC1c1nsc(C(=O)O)n1
InChIInChI=1S/C8H11N3O2S/c1-11-4-2-3-5(11)6-9-7(8(12)13)14-10-6/h5H,2-4H2,1H3,(H,12,13)
InChIKeyKQTHILRHXGMZMN-UHFFFAOYSA-N
XLogP1.00
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081792
4-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidine-5-carboxylic acid
CID 165448957
2-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117157199
2-[4-(1-methylpyrrolidin-2-yl)-1,3-thiazol-2-yl]acetic acid
CID 115035664
2-(1-methylpyrrolidin-2-yl)pyrimidine
CID 89060530
2-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117136518
3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594
5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole
CID 102617944
N-cyclopropyl-6-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]pyrimidine-4-carboxamide
CID 95829475
3-[4-(1-methylpyrrolidin-2-yl)-1,3-thiazol-2-yl]propanoic acid
CID 115043814
4-(1-methylpyrrolidin-2-yl)pyridine-3-carboxylic acid
CID 115024586
4,6-dimethyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidine
CID 95817120

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid (CID 82394205) is 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid is CN1CCCC1c1nsc(C(=O)O)n1.
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid?
The InChIKey is KQTHILRHXGMZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-11-4-2-3-5(11)6-9-7(8(12)13)14-10-6/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid?
3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid is sourced from PubChem (CID 82394205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).