tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate

C13H18N4O2S — CID 168889962

IUPACtert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C#N)cs2)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-7H2,1-3H3
InChIKeyBXGKFZOFISDRIX-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate (PubChem CID 168889962) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate
PubChem CID168889962
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nametert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C#N)cs2)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-7H2,1-3H3
InChIKeyBXGKFZOFISDRIX-UHFFFAOYSA-N
XLogP2.07
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[(2-amino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 23138223
Tert-butyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 53415309
Tert-butyl 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 176313774
Tert-butyl 3-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 176313786
Tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate
CID 75426896
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815243
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111815244
Ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 133365996
tert-butyl (2R)-2-methyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 133499551
Tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-YL]piperazine-1-carboxylate
CID 18186678
Ethyl 4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 21392467
tert-Butyl 4-(2-(4-methylthiazol-2-ylamino)-2-oxoethyl)piperazine-1-carboxylate
CID 57897251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate (CID 168889962) is tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C#N)cs2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate?
The InChIKey is BXGKFZOFISDRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-1,3-thiazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 168889962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).