6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H15N3O3S — CID 4531585

IUPAC6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1
InChIInChI=1S/C12H15N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyYINCMCNNRVIPRF-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.71
Rot. Bonds4

About 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4531585) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4531585
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1
InChIInChI=1S/C12H15N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyYINCMCNNRVIPRF-UHFFFAOYSA-N
XLogP1.71
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-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

trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753029
(1S,6S)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 716158
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 107641478
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 107642467
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
(3R,4R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-4-phenylpyrrolidine-3-carboxamide
CID 124857187
2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 107642508
(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741145
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 154837433
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107641479
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829

Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4531585) is 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1.
What is the InChIKey of 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YINCMCNNRVIPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)(H,13,15,16).
What are the key properties of 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4531585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).