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

C13H20ClN3O2S — CID 18186678

IUPACtert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCl)cs2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-8H2,1-3H3
InChIKeyFGTIWIFQLSPPLE-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.94
Rot. Bonds2

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

tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 18186678) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID18186678
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Nametert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCl)cs2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-8H2,1-3H3
InChIKeyFGTIWIFQLSPPLE-UHFFFAOYSA-N
XLogP2.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 18186678) is tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CCl)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is FGTIWIFQLSPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 317.84 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 18186678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).