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

C14H22N4O3S — CID 122074778

IUPAC3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(CC)c1nnc(NC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C14H22N4O3S/c1-4-9(5-2)10-16-17-12(22-10)15-13(21)18-7-6-14(3,8-18)11(19)20/h9H,4-8H2,1-3H3,(H,19,20)(H,15,17,21)
InChIKeyRJRNELWMDAVGSO-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.77
Rot. Bonds5

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

3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122074778) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122074778
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(CC)c1nnc(NC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C14H22N4O3S/c1-4-9(5-2)10-16-17-12(22-10)15-13(21)18-7-6-14(3,8-18)11(19)20/h9H,4-8H2,1-3H3,(H,19,20)(H,15,17,21)
InChIKeyRJRNELWMDAVGSO-UHFFFAOYSA-N
XLogP2.77
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

3-hydroxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 110890992
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094681
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1086879
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093547
1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093933
3-methyl-1-(thiatriazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 114913385
3-methyl-1-[[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086847
3-methyl-1-[[5-(oxan-4-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094745
1-(2,2-dimethylpropanoyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17224450
1-[(2-ethyl-6-methylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145953
(2S)-2-amino-3-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 119266054
2-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 4161855

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122074778) is 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CCC(CC)c1nnc(NC(=O)N2CCC(C)(C(=O)O)C2)s1.
What is the InChIKey of 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RJRNELWMDAVGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-4-9(5-2)10-16-17-12(22-10)15-13(21)18-7-6-14(3,8-18)11(19)20/h9H,4-8H2,1-3H3,(H,19,20)(H,15,17,21).
What are the key properties of 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).