ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate

C21H27N3O3S — CID 78787377

IUPACethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2csc(CC(=O)Nc3ccccc3C)n2)C1
InChIInChI=1S/C21H27N3O3S/c1-3-27-21(26)16-8-6-10-24(12-16)13-17-14-28-20(22-17)11-19(25)23-18-9-5-4-7-15(18)2/h4-5,7,9,14,16H,3,6,8,10-13H2,1-2H3,(H,23,25)
InChIKeyPVZMJRPKSIVSDI-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.41
Rot. Bonds7

About ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 78787377) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
PubChem CID78787377
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2csc(CC(=O)Nc3ccccc3C)n2)C1
InChIInChI=1S/C21H27N3O3S/c1-3-27-21(26)16-8-6-10-24(12-16)13-17-14-28-20(22-17)11-19(25)23-18-9-5-4-7-15(18)2/h4-5,7,9,14,16H,3,6,8,10-13H2,1-2H3,(H,23,25)
InChIKeyPVZMJRPKSIVSDI-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

N-(2-methylphenyl)-2-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 86976652
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154477
2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 120775121
ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate
CID 81339531
2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 95899411
ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
CID 39981170
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
N-(4-methylphenyl)-2-[4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78836411
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
N-(2-methylphenyl)-2-[4-(2-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 126779286
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate (CID 78787377) is ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2csc(CC(=O)Nc3ccccc3C)n2)C1.
What is the InChIKey of ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is PVZMJRPKSIVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-27-21(26)16-8-6-10-24(12-16)13-17-14-28-20(22-17)11-19(25)23-18-9-5-4-7-15(18)2/h4-5,7,9,14,16H,3,6,8,10-13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 78787377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).