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

C12H19ClN4O2S — CID 114518367

IUPACtert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C12H19ClN4O2S/c1-12(2,3)19-11(18)17-6-4-16(5-7-17)8-9-14-15-10(13)20-9/h4-8H2,1-3H3
InChIKeyNJZCFRHMKXOEBX-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.24
Rot. Bonds2

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

tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 114518367) has the molecular formula C12H19ClN4O2S and a molecular weight of 318.83 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
PubChem CID114518367
Molecular FormulaC12H19ClN4O2S
Molecular Weight318.83 g/mol
Exact Mass318.09
IUPAC Nametert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C12H19ClN4O2S/c1-12(2,3)19-11(18)17-6-4-16(5-7-17)8-9-14-15-10(13)20-9/h4-8H2,1-3H3
InChIKeyNJZCFRHMKXOEBX-UHFFFAOYSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate
CID 171094212
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
tert-butyl 4-(2H-tetrazol-5-ylmethyl)piperazine-1-carboxylate
CID 67972343
ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 107877685
tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 112721914
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate (CID 114518367) is tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NJZCFRHMKXOEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2S/c1-12(2,3)19-11(18)17-6-4-16(5-7-17)8-9-14-15-10(13)20-9/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 318.83 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 114518367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).