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

C12H12N4O3S2 — CID 122077501

IUPAC1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nnc(-c3ccsc3)s2)C1
InChIInChI=1S/C12H12N4O3S2/c17-10(18)7-1-3-16(5-7)12(19)13-11-15-14-9(21-11)8-2-4-20-6-8/h2,4,6-7H,1,3,5H2,(H,17,18)(H,13,15,19)
InChIKeyLFHGCXWBLRDBEG-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.20
Rot. Bonds3

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

1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122077501) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122077501
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nnc(-c3ccsc3)s2)C1
InChIInChI=1S/C12H12N4O3S2/c17-10(18)7-1-3-16(5-7)12(19)13-11-15-14-9(21-11)8-2-4-20-6-8/h2,4,6-7H,1,3,5H2,(H,17,18)(H,13,15,19)
InChIKeyLFHGCXWBLRDBEG-UHFFFAOYSA-N
XLogP2.20
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122077497
1-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 56808851
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074085
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3-carboxamide
CID 86849784
tert-butyl 4-[2-oxo-2-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 56503201
1-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085919
1-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077826
1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079659
1-(1,3-dimethylcyclopentyl)-3-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 166386866
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760

Frequently Asked Questions

What is the IUPAC name of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122077501) is 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2nnc(-c3ccsc3)s2)C1.
What is the InChIKey of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LFHGCXWBLRDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c17-10(18)7-1-3-16(5-7)12(19)13-11-15-14-9(21-11)8-2-4-20-6-8/h2,4,6-7H,1,3,5H2,(H,17,18)(H,13,15,19).
What are the key properties of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 324.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122077501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).