(2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid

C9H12N4O3S — CID 104874322

IUPAC(2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nsc(NC(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C9H12N4O3S/c1-5-10-8(17-12-5)11-9(16)13-4-2-3-6(13)7(14)15/h6H,2-4H2,1H3,(H,14,15)(H,10,11,12,16)/t6-/m0/s1
InChIKeyZOCIYHOIVMRWSB-LURJTMIESA-N
MW256.29 g/mol
LogP0.93
Rot. Bonds2

About (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 104874322) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID104874322
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name(2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nsc(NC(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C9H12N4O3S/c1-5-10-8(17-12-5)11-9(16)13-4-2-3-6(13)7(14)15/h6H,2-4H2,1H3,(H,14,15)(H,10,11,12,16)/t6-/m0/s1
InChIKeyZOCIYHOIVMRWSB-LURJTMIESA-N
XLogP0.93
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55150045
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
1-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201123
4-benzyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46992089
2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
CID 46994824
1-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199274
1-cyclopentyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
CID 104700593
1-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55174454
(2R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922501
(2R)-2-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
CID 95046023
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065
cis-(1R,2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093033

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 104874322) is (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid is Cc1nsc(NC(=O)N2CCC[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZOCIYHOIVMRWSB-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-5-10-8(17-12-5)11-9(16)13-4-2-3-6(13)7(14)15/h6H,2-4H2,1H3,(H,14,15)(H,10,11,12,16)/t6-/m0/s1.
What are the key properties of (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 256.29 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104874322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).