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

C16H27N3O2S — CID 71633626

IUPACtert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(NCC1CCN(C(=O)OC(C)(C)C)CC1)c1nccs1
InChIInChI=1S/C16H27N3O2S/c1-12(14-17-7-10-22-14)18-11-13-5-8-19(9-6-13)15(20)21-16(2,3)4/h7,10,12-13,18H,5-6,8-9,11H2,1-4H3
InChIKeyPAPFRQXZFICADT-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.44
Rot. Bonds4

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

tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 71633626) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
PubChem CID71633626
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(NCC1CCN(C(=O)OC(C)(C)C)CC1)c1nccs1
InChIInChI=1S/C16H27N3O2S/c1-12(14-17-7-10-22-14)18-11-13-5-8-19(9-6-13)15(20)21-16(2,3)4/h7,10,12-13,18H,5-6,8-9,11H2,1-4H3
InChIKeyPAPFRQXZFICADT-UHFFFAOYSA-N
XLogP3.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(2-thiazolyl)[1,4'-bipiperidine]-1'-carboxylate
CID 78318313
US10030012, Example 26
CID 78318932
1-[1-(Cyclopentylmethyl)piperidin-4-yl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 56781501
tert-butyl (2S)-2-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 56783013
3-{2-Oxo-2-[2-(1,3-thiazol-2-YL)pyrrolidin-1-YL]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72930923
Cyclopentyl-[4-[2-[1-(1,3-thiazol-2-yl)ethylamino]ethyl]piperazin-1-yl]methanone
CID 84595438
N-{[1-(cyclohexylmethyl)piperidin-4-yl](1,3-thiazol-2-yl)methyl}-2,2-dimethylpropanamide
CID 110234598
(s)-(-)-N-(t-butoxycarbonyl)-1-(2-thiazolyl)-2-methylpropylamine
CID 10956191
tert-butyl N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]carbamate
CID 91301086
1-(3,5-Dimethylpiperidin-1-yl)-2-[[1-(1,3-thiazol-2-yl)cyclopentyl]amino]ethanone
CID 71923329
ethyl 4-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 97611339
tert-butyl (3S)-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]piperidine-1-carboxylate
CID 97612989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate (CID 71633626) is tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate is CC(NCC1CCN(C(=O)OC(C)(C)C)CC1)c1nccs1.
What is the InChIKey of tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is PAPFRQXZFICADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12(14-17-7-10-22-14)18-11-13-5-8-19(9-6-13)15(20)21-16(2,3)4/h7,10,12-13,18H,5-6,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 325.48 g/mol, XLogP of 3.44, 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-(1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71633626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).