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

C17H26N4O3S2 — CID 66871985

IUPACethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)N(C2CCCC2)C2CCCC2)s1
InChIInChI=1S/C17H26N4O3S2/c1-2-24-14(22)11-25-17-20-19-15(26-17)18-16(23)21(12-7-3-4-8-12)13-9-5-6-10-13/h12-13H,2-11H2,1H3,(H,18,19,23)
InChIKeyOGYLRNDRNQILBO-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.91
Rot. Bonds7

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

ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 66871985) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID66871985
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)N(C2CCCC2)C2CCCC2)s1
InChIInChI=1S/C17H26N4O3S2/c1-2-24-14(22)11-25-17-20-19-15(26-17)18-16(23)21(12-7-3-4-8-12)13-9-5-6-10-13/h12-13H,2-11H2,1H3,(H,18,19,23)
InChIKeyOGYLRNDRNQILBO-UHFFFAOYSA-N
XLogP3.91
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 66871985) is ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)N(C2CCCC2)C2CCCC2)s1.
What is the InChIKey of ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OGYLRNDRNQILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-2-24-14(22)11-25-17-20-19-15(26-17)18-16(23)21(12-7-3-4-8-12)13-9-5-6-10-13/h12-13H,2-11H2,1H3,(H,18,19,23).
What are the key properties of ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 398.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(dicyclopentylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 66871985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).