ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H20N4O3S2 — CID 3825394

IUPACethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C13H20N4O3S2/c1-2-20-10(18)8-21-13-17-16-12(22-13)15-11(19)14-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H2,14,15,16,19)
InChIKeyLJGVVJDCXMBWCT-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 3825394) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID3825394
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC Nameethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C13H20N4O3S2/c1-2-20-10(18)8-21-13-17-16-12(22-13)15-11(19)14-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H2,14,15,16,19)
InChIKeyLJGVVJDCXMBWCT-UHFFFAOYSA-N
XLogP2.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 3825394) is ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1.
What is the InChIKey of ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is LJGVVJDCXMBWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-2-20-10(18)8-21-13-17-16-12(22-13)15-11(19)14-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H2,14,15,16,19).
What are the key properties of ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 344.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3825394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).