tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate

C11H17IN4O2S — CID 171660240

IUPACtert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nsc(I)n2)CC1
InChIInChI=1S/C11H17IN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)19-14-9/h4-7H2,1-3H3
InChIKeyZFPXYBGTAWQWFD-UHFFFAOYSA-N
MW396.25 g/mol
LogP2.20
Rot. Bonds1

About tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate

tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate (PubChem CID 171660240) has the molecular formula C11H17IN4O2S and a molecular weight of 396.25 g/mol. Its IUPAC name is tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
PubChem CID171660240
Molecular FormulaC11H17IN4O2S
Molecular Weight396.25 g/mol
Exact Mass396.01
IUPAC Nametert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nsc(I)n2)CC1
InChIInChI=1S/C11H17IN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)19-14-9/h4-7H2,1-3H3
InChIKeyZFPXYBGTAWQWFD-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate (CID 171660240) is tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nsc(I)n2)CC1.
What is the InChIKey of tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
The InChIKey is ZFPXYBGTAWQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)19-14-9/h4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate has a molecular weight of 396.25 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171660240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).