ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate

C12H18N2O3S — CID 80613049

IUPACethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OC2CCC(C)CC2)s1
InChIInChI=1S/C12H18N2O3S/c1-3-16-11(15)10-13-14-12(18-10)17-9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyIKYGCXDSKNECOB-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.67
Rot. Bonds4

About ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80613049) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate
PubChem CID80613049
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nameethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OC2CCC(C)CC2)s1
InChIInChI=1S/C12H18N2O3S/c1-3-16-11(15)10-13-14-12(18-10)17-9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyIKYGCXDSKNECOB-UHFFFAOYSA-N
XLogP2.67
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate (CID 80613049) is ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(OC2CCC(C)CC2)s1.
What is the InChIKey of ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is IKYGCXDSKNECOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-16-11(15)10-13-14-12(18-10)17-9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80613049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).