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

C14H22ClN3O2S — CID 23076433

IUPACtert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCl
InChIInChI=1S/C14H22ClN3O2S/c1-10-11(9-15)16-12(21-10)17-5-7-18(8-6-17)13(19)20-14(2,3)4/h5-9H2,1-4H3
InChIKeyOBJLKQPDSAIMRY-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.25
Rot. Bonds2

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

tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 23076433) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID23076433
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Nametert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCl
InChIInChI=1S/C14H22ClN3O2S/c1-10-11(9-15)16-12(21-10)17-5-7-18(8-6-17)13(19)20-14(2,3)4/h5-9H2,1-4H3
InChIKeyOBJLKQPDSAIMRY-UHFFFAOYSA-N
XLogP3.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methyl-5-trifluoromethyl-thiazol-2-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67549095
Tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-YL]piperazine-1-carboxylate
CID 18186678
Tert-butyl 4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 23076440
4-[4-(Chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
CID 139988278
Methyl 4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 110710970
Ethyl 4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 110710971
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111817390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 23076433) is tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate is Cc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCl.
What is the InChIKey of tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is OBJLKQPDSAIMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-10-11(9-15)16-12(21-10)17-5-7-18(8-6-17)13(19)20-14(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 331.87 g/mol, XLogP of 3.25, 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)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23076433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).