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

C12H20N4O2S — CID 171659920

IUPACtert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ns1
InChIInChI=1S/C12H20N4O2S/c1-9-13-10(14-19-9)15-5-7-16(8-6-15)11(17)18-12(2,3)4/h5-8H2,1-4H3
InChIKeyXZZOPZCCOPUTGN-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.90
Rot. Bonds1

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

tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate (PubChem CID 171659920) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
PubChem CID171659920
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Nametert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ns1
InChIInChI=1S/C12H20N4O2S/c1-9-13-10(14-19-9)15-5-7-16(8-6-15)11(17)18-12(2,3)4/h5-8H2,1-4H3
InChIKeyXZZOPZCCOPUTGN-UHFFFAOYSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 112721914
tert-butyl N-methyl-N-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 71871152
4-(5-Chloro-[1,2,4]thiadiazol-3-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 66523695
Tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 71186250
tert-Butyl 4-(3-chloro-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 133060500
Tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate;ethane
CID 171659919
Tert-butyl 4-(5-iodo-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
CID 171660240
Tert-butyl 4-(5-amino-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate
CID 171661148
Tert-butyl 4-(3-amino-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 71755531
Tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
CID 71871347
Tert-butyl 4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 71983540
Tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
CID 71991248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate (CID 171659920) is tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ns1.
What is the InChIKey of tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
The InChIKey is XZZOPZCCOPUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9-13-10(14-19-9)15-5-7-16(8-6-15)11(17)18-12(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.90, 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-methyl-1,2,4-thiadiazol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171659920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).