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

C13H20N4O3S — CID 107642686

IUPAC1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)Nc1nnc(CC)s1
InChIInChI=1S/C13H20N4O3S/c1-3-6-13(10(18)19)7-5-8-17(13)12(20)14-11-16-15-9(4-2)21-11/h3-8H2,1-2H3,(H,18,19)(H,14,16,20)
InChIKeyOGCBVBIPXRYOQC-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.35
Rot. Bonds5

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

1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 107642686) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID107642686
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)Nc1nnc(CC)s1
InChIInChI=1S/C13H20N4O3S/c1-3-6-13(10(18)19)7-5-8-17(13)12(20)14-11-16-15-9(4-2)21-11/h3-8H2,1-2H3,(H,18,19)(H,14,16,20)
InChIKeyOGCBVBIPXRYOQC-UHFFFAOYSA-N
XLogP2.35
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (CID 107642686) is 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)Nc1nnc(CC)s1.
What is the InChIKey of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is OGCBVBIPXRYOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-6-13(10(18)19)7-5-8-17(13)12(20)14-11-16-15-9(4-2)21-11/h3-8H2,1-2H3,(H,18,19)(H,14,16,20).
What are the key properties of 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 312.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107642686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).