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

C12H18N4O3S — CID 106262196

IUPAC1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nnc(NC(=O)N2CCC(C(=O)O)C2)s1
InChIInChI=1S/C12H18N4O3S/c1-7(2)5-9-14-15-11(20-9)13-12(19)16-4-3-8(6-16)10(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H,13,15,19)
InChIKeyGZUQEWMNIKSEAM-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.67
Rot. Bonds4

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

1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 106262196) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID106262196
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nnc(NC(=O)N2CCC(C(=O)O)C2)s1
InChIInChI=1S/C12H18N4O3S/c1-7(2)5-9-14-15-11(20-9)13-12(19)16-4-3-8(6-16)10(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H,13,15,19)
InChIKeyGZUQEWMNIKSEAM-UHFFFAOYSA-N
XLogP1.67
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 106262326
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074085
(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074009
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide
CID 3389877
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-9-(trifluoromethyl)-6-azaspiro[3.5]nonane-6-carboxamide
CID 126807723
2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18132707
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide
CID 19164251
1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077501

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 106262196) is 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)Cc1nnc(NC(=O)N2CCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GZUQEWMNIKSEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-7(2)5-9-14-15-11(20-9)13-12(19)16-4-3-8(6-16)10(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H,13,15,19).
What are the key properties of 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106262196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).