tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate

C18H28N2O3S — CID 159489305

IUPACtert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate
SMILESCC(=O)Cc1ncc(CN2CCCC(CC(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C18H28N2O3S/c1-13(21)8-16-19-10-15(24-16)12-20-7-5-6-14(11-20)9-17(22)23-18(2,3)4/h10,14H,5-9,11-12H2,1-4H3
InChIKeyLXZDJHTWGBMSPP-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate

tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate (PubChem CID 159489305) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate
PubChem CID159489305
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate
SMILESCC(=O)Cc1ncc(CN2CCCC(CC(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C18H28N2O3S/c1-13(21)8-16-19-10-15(24-16)12-20-7-5-6-14(11-20)9-17(22)23-18(2,3)4/h10,14H,5-9,11-12H2,1-4H3
InChIKeyLXZDJHTWGBMSPP-UHFFFAOYSA-N
XLogP3.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-Fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-2-methylpropan-1-one
CID 58293897
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate
CID 2764176
2-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]acetic acid
CID 55145023
Ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 61226070
Methyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
CID 61517186
Ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
CID 61517664
3-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]propanoic acid
CID 63020659
3-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid
CID 63021005
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 63021519
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 63127063
1-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]ethanone
CID 63844937
Ethyl 5-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]pentanoate
CID 75372911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate (CID 159489305) is tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate is CC(=O)Cc1ncc(CN2CCCC(CC(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate?
The InChIKey is LXZDJHTWGBMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-13(21)8-16-19-10-15(24-16)12-20-7-5-6-14(11-20)9-17(22)23-18(2,3)4/h10,14H,5-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate?
tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate has a molecular weight of 352.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[2-(2-oxopropyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]acetate is sourced from PubChem (CID 159489305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).