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

C17H29N3O2S — CID 71969701

IUPACtert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(C(C)NCC2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C17H29N3O2S/c1-12-10-19-15(23-12)13(2)18-11-14-6-8-20(9-7-14)16(21)22-17(3,4)5/h10,13-14,18H,6-9,11H2,1-5H3
InChIKeyYMVLWZZRHBRCRE-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.75
Rot. Bonds4

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

tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 71969701) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
PubChem CID71969701
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(C(C)NCC2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C17H29N3O2S/c1-12-10-19-15(23-12)13(2)18-11-14-6-8-20(9-7-14)16(21)22-17(3,4)5/h10,13-14,18H,6-9,11H2,1-5H3
InChIKeyYMVLWZZRHBRCRE-UHFFFAOYSA-N
XLogP3.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate (CID 71969701) is tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate is Cc1cnc(C(C)NCC2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is YMVLWZZRHBRCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-12-10-19-15(23-12)13(2)18-11-14-6-8-20(9-7-14)16(21)22-17(3,4)5/h10,13-14,18H,6-9,11H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 339.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71969701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).