tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate

C12H18BrN3O4S2 — CID 118233251

IUPACtert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cnc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O4S2/c1-12(2,3)20-11(17)15-4-6-16(7-5-15)22(18,19)9-8-14-10(13)21-9/h8H,4-7H2,1-3H3
InChIKeyXOEOVXYJASTRBR-UHFFFAOYSA-N
MW412.33 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 118233251) has the molecular formula C12H18BrN3O4S2 and a molecular weight of 412.33 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID118233251
Molecular FormulaC12H18BrN3O4S2
Molecular Weight412.33 g/mol
Exact Mass410.99
IUPAC Nametert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cnc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O4S2/c1-12(2,3)20-11(17)15-4-6-16(7-5-15)22(18,19)9-8-14-10(13)21-9/h8H,4-7H2,1-3H3
InChIKeyXOEOVXYJASTRBR-UHFFFAOYSA-N
XLogP2.15
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate (CID 118233251) is tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cnc(Br)s2)CC1.
What is the InChIKey of tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is XOEOVXYJASTRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4S2/c1-12(2,3)20-11(17)15-4-6-16(7-5-15)22(18,19)9-8-14-10(13)21-9/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118233251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).