ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C21H27N3O3S — CID 22198118

IUPACethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H27N3O3S/c1-2-27-20(26)13-18-15-28-21(22-18)23-19(25)14-24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3,(H,22,23,25)
InChIKeyKNTFSKURLLWJAY-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.14
Rot. Bonds8

About ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 22198118) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID22198118
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H27N3O3S/c1-2-27-20(26)13-18-15-28-21(22-18)23-19(25)14-24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3,(H,22,23,25)
InChIKeyKNTFSKURLLWJAY-UHFFFAOYSA-N
XLogP3.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[[2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 90495341
ethyl 2-[2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 90495530
ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 504150
ethyl 2-[2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 84571978
ethyl 2-[2-[[2-[(3S)-3-(methoxymethyl)piperidin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 94920563
ethyl 2-[2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 55649828
ethyl 2-[2-(3-pyrrolidin-1-ylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 101012113
ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22199720
N-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 41228041
ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 90561837
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 112800231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 22198118) is ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CN2CCC(Cc3ccccc3)CC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KNTFSKURLLWJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-27-20(26)13-18-15-28-21(22-18)23-19(25)14-24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 401.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 22198118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).