ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate

C22H29N3O3S — CID 112796705

IUPACethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1csc(N(C(C)=O)c2ccccc2CC)n1
InChIInChI=1S/C22H29N3O3S/c1-4-17-10-6-7-11-19(17)25(16(3)26)22-23-18(15-29-22)14-24-13-9-8-12-20(24)21(27)28-5-2/h6-7,10-11,15,20H,4-5,8-9,12-14H2,1-3H3
InChIKeyZQIIRUZARDHFHH-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.31
Rot. Bonds7

About ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate

ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate (PubChem CID 112796705) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate
PubChem CID112796705
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nameethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1csc(N(C(C)=O)c2ccccc2CC)n1
InChIInChI=1S/C22H29N3O3S/c1-4-17-10-6-7-11-19(17)25(16(3)26)22-23-18(15-29-22)14-24-13-9-8-12-20(24)21(27)28-5-2/h6-7,10-11,15,20H,4-5,8-9,12-14H2,1-3H3
InChIKeyZQIIRUZARDHFHH-UHFFFAOYSA-N
XLogP4.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-N-[4-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78835170
N-[4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78815351
N-(2-ethylphenyl)-N-[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78817352
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl 1-[[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 8772824
N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 40986377
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
N-[4-[[1-cyclopropylethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78843645
N-(2-ethylphenyl)-N-[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78815757
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523844
(2R)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 94014669
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932792

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate (CID 112796705) is ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1csc(N(C(C)=O)c2ccccc2CC)n1.
What is the InChIKey of ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate?
The InChIKey is ZQIIRUZARDHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-17-10-6-7-11-19(17)25(16(3)26)22-23-18(15-29-22)14-24-13-9-8-12-20(24)21(27)28-5-2/h6-7,10-11,15,20H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate?
ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 112796705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).