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

C11H18N4O3S2 — CID 7385388

IUPACethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C11H18N4O3S2/c1-5-18-7(16)6-19-10-15-14-9(20-10)12-8(17)13-11(2,3)4/h5-6H2,1-4H3,(H2,12,13,14,17)
InChIKeyYAHZMHLVRCHYKG-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.11
Rot. Bonds5

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

ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7385388) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7385388
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC Nameethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C11H18N4O3S2/c1-5-18-7(16)6-19-10-15-14-9(20-10)12-8(17)13-11(2,3)4/h5-6H2,1-4H3,(H2,12,13,14,17)
InChIKeyYAHZMHLVRCHYKG-UHFFFAOYSA-N
XLogP2.11
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.11
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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Related Compounds

2-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]thio}-N-(tert-butyl)acetamide
CID 802824
Ethyl 2-[(5-{[(butylamino)carbonyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 3784897
Ethyl 2-[(5-{[(isopropylamino)carbonyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 3850208
Butyl 2-((2-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)acetate
CID 3680144
Ethyl 2-((5-propionamido-1,3,4-thiadiazol-2-yl)thio)acetate
CID 4357957
1-(Tert-butyl)-3-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385325
N-tert-butyl-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385395
Ethyl 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 351913
Ethyl 2-((5-isobutyramido-1,3,4-thiadiazol-2-yl)thio)acetate
CID 3332831
Ethyl 2-((5-pivalamido-1,3,4-thiadiazol-2-yl)thio)acetate
CID 4385212
2-[[5-(Tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
ethyl N-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 17415676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7385388) is ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1.
What is the InChIKey of ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is YAHZMHLVRCHYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-5-18-7(16)6-19-10-15-14-9(20-10)12-8(17)13-11(2,3)4/h5-6H2,1-4H3,(H2,12,13,14,17).
What are the key properties of ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 318.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7385388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).