tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate

C16H27N3O2S — CID 103730250

IUPACtert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCc2cscn2)CC1
InChIInChI=1S/C16H27N3O2S/c1-16(2,3)21-15(20)19-8-5-13(6-9-19)10-17-7-4-14-11-22-12-18-14/h11-13,17H,4-10H2,1-3H3
InChIKeyLTLPQXPFXGARGK-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 103730250) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
PubChem CID103730250
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCc2cscn2)CC1
InChIInChI=1S/C16H27N3O2S/c1-16(2,3)21-15(20)19-8-5-13(6-9-19)10-17-7-4-14-11-22-12-18-14/h11-13,17H,4-10H2,1-3H3
InChIKeyLTLPQXPFXGARGK-UHFFFAOYSA-N
XLogP2.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103761220
N-(cyclopentylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63830953
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 78915930
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 142780578
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate (CID 103730250) is tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCCc2cscn2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LTLPQXPFXGARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-16(2,3)21-15(20)19-8-5-13(6-9-19)10-17-7-4-14-11-22-12-18-14/h11-13,17H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 325.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103730250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).