tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate

C10H15N3O3S — CID 106707803

IUPACtert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1cnns1
InChIInChI=1S/C10H15N3O3S/c1-10(2,3)16-9(15)5-4-7(14)12-8-6-11-13-17-8/h6H,4-5H2,1-3H3,(H,12,14)
InChIKeyQIRWXUOZQKXXLH-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate

tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate (PubChem CID 106707803) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate
PubChem CID106707803
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Nametert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1cnns1
InChIInChI=1S/C10H15N3O3S/c1-10(2,3)16-9(15)5-4-7(14)12-8-6-11-13-17-8/h6H,4-5H2,1-3H3,(H,12,14)
InChIKeyQIRWXUOZQKXXLH-UHFFFAOYSA-N
XLogP1.60
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]-N-(thiadiazol-5-yl)acetamide
CID 103282568
2-methoxy-N-(thiadiazol-5-yl)acetamide
CID 102707085
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate
CID 106707197
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
CID 106706698
tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate
CID 118299440
tert-butyl 4-[(3-carbamoyl-2-pyridinyl)amino]-4-oxobutanoate
CID 90044554
tert-butyl 4-[4-(2-hydroxyethyl)anilino]-4-oxobutanoate
CID 106707086
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
tert-butyl 4-(ethylamino)-4-oxobutanoate
CID 106706793
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate?
The IUPAC name of tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate (CID 106707803) is tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate is CC(C)(C)OC(=O)CCC(=O)Nc1cnns1.
What is the InChIKey of tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate?
The InChIKey is QIRWXUOZQKXXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-10(2,3)16-9(15)5-4-7(14)12-8-6-11-13-17-8/h6H,4-5H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate?
tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate has a molecular weight of 257.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-(thiadiazol-5-ylamino)butanoate is sourced from PubChem (CID 106707803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).