ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H27N3O3S — CID 1422195

IUPACethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C21H27N3O3S/c1-3-27-20(26)19-15(2)22-21(28-19)23-18(25)14-24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,17H,3,9-14H2,1-2H3,(H,22,23,25)
InChIKeyWTDALCRZAVADQQ-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.52
Rot. Bonds7

About ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1422195) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID1422195
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C21H27N3O3S/c1-3-27-20(26)19-15(2)22-21(28-19)23-18(25)14-24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,17H,3,9-14H2,1-2H3,(H,22,23,25)
InChIKeyWTDALCRZAVADQQ-UHFFFAOYSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 896898
Kif15-IN-1
CID 60076300
ethyl 2-((2E)-3-phenylprop-2-enoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 681702
Methyl 4-methyl-2-{[3-(4-methylphenyl)acryloyl]amino}-1,3-thiazole-5-carboxylate
CID 896151
Ethyl 5-methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 2474286
Methyl 4-methyl-2-[(2-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2930734
Ethyl 4-methyl-2-(2-(p-tolyl)acetamido)thiazole-5-carboxylate
CID 2991145
Methyl 4-methyl-2-[(2-phenylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2970416
Ethyl 4-methyl-2-[(3-phenylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2987246
2-[[2-[[4-hydroxy-6-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]-1-oxoethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 2171218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 1422195) is ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1C.
What is the InChIKey of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WTDALCRZAVADQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-27-20(26)19-15(2)22-21(28-19)23-18(25)14-24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,17H,3,9-14H2,1-2H3,(H,22,23,25).
What are the key properties of ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1422195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).