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

C12H18N4O3S — CID 122074085

IUPAC1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCc1nnc(NC(=O)N2CCC(C(=O)O)C2)s1
InChIInChI=1S/C12H18N4O3S/c1-2-3-4-9-14-15-11(20-9)13-12(19)16-6-5-8(7-16)10(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,15,19)
InChIKeyMWWFPNBQNUSHAC-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.82
Rot. Bonds5

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

1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122074085) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122074085
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCc1nnc(NC(=O)N2CCC(C(=O)O)C2)s1
InChIInChI=1S/C12H18N4O3S/c1-2-3-4-9-14-15-11(20-9)13-12(19)16-6-5-8(7-16)10(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,15,19)
InChIKeyMWWFPNBQNUSHAC-UHFFFAOYSA-N
XLogP1.82
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
3-(hydroxymethyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 110890794
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781
1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 134704833
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 106262326
1-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085919
1-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17152495
N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47988948
3-N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 56921381
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-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122074085) is 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CCCCc1nnc(NC(=O)N2CCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MWWFPNBQNUSHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-2-3-4-9-14-15-11(20-9)13-12(19)16-6-5-8(7-16)10(17)18/h8H,2-7H2,1H3,(H,17,18)(H,13,15,19).
What are the key properties of 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).