tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate

C14H23N3O2S — CID 99817080

IUPACtert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cscn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O2S/c1-11-7-16(8-12-9-20-10-15-12)5-6-17(11)13(18)19-14(2,3)4/h9-11H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyJPDLVGQVFAGGJA-LLVKDONJSA-N
MW297.42 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 99817080) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate
PubChem CID99817080
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cscn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O2S/c1-11-7-16(8-12-9-20-10-15-12)5-6-17(11)13(18)19-14(2,3)4/h9-11H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyJPDLVGQVFAGGJA-LLVKDONJSA-N
XLogP2.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxamide
CID 40161394
Tert-butyl 4-[methyl(1,3-thiazol-4-ylmethyl)amino]piperidine-1-carboxylate
CID 71862833
ethyl N-methyl-N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate
CID 75372540
tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate
CID 75434857
tert-butyl N-{[2-(aminomethyl)-1,3-thiazol-4-yl]methyl}carbamate
CID 83671482
tert-butyl N-((tert-butoxy)carbonyl)-N-((2-cyano-1,3-thiazol-4-yl)methyl)carbamate
CID 165890136
tert-butyl N-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]cyclohexyl]carbamate
CID 75408340
Tert-butyl 4-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2,3-dimethylpiperazine-1-carboxylate
CID 75445719
2,2,2-trifluoroethyl N-methyl-N-(1,3-thiazol-4-ylmethyl)carbamate
CID 61575660
2,2,2-Trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 65173624
tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-4-ylmethylamino)propyl]carbamate
CID 104954017
Tert-butyl 4-{[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}piperazine-1-carboxylate
CID 171701266

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate (CID 99817080) is tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate is C[C@@H]1CN(Cc2cscn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is JPDLVGQVFAGGJA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11-7-16(8-12-9-20-10-15-12)5-6-17(11)13(18)19-14(2,3)4/h9-11H,5-8H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 99817080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).