tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate

C15H25N3O2S — CID 104954266

IUPACtert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
SMILESCC1C(NCc2nccs2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O2S/c1-11-12(17-10-13-16-7-9-21-13)6-5-8-18(11)14(19)20-15(2,3)4/h7,9,11-12,17H,5-6,8,10H2,1-4H3
InChIKeyUBKZQNBJPWZONW-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate

tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate (PubChem CID 104954266) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
PubChem CID104954266
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
SMILESCC1C(NCc2nccs2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O2S/c1-11-12(17-10-13-16-7-9-21-13)6-5-8-18(11)14(19)20-15(2,3)4/h7,9,11-12,17H,5-6,8,10H2,1-4H3
InChIKeyUBKZQNBJPWZONW-UHFFFAOYSA-N
XLogP3.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-(1,3-thiazol-2-ylmethylamino)cyclopentyl]piperidine-1-carboxylate
CID 113248728
tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107256627
tert-butyl (2R,3S)-2-methyl-3-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 129400144
tert-butyl 2-methyl-3-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104954209
tert-butyl 3-[(5-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107256677
tert-butyl 3-(furan-3-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 104954244
tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 104954264
tert-butyl 3-(cyclopentylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107256757
tert-butyl 3-(2-cyclohexylethylamino)-2-methylpiperidine-1-carboxylate
CID 107256759
tert-butyl 3-(2-ethylbutylamino)-2-methylpiperidine-1-carboxylate
CID 107256768
tert-butyl 2-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 104955716
tert-butyl 2-methyl-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 104955758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate (CID 104954266) is tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate is CC1C(NCc2nccs2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is UBKZQNBJPWZONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-12(17-10-13-16-7-9-21-13)6-5-8-18(11)14(19)20-15(2,3)4/h7,9,11-12,17H,5-6,8,10H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate?
tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 104954266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).