ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate

C21H28N4O3S — CID 4305918

IUPACethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN(C)c2nc(Cc3ccc(C)cc3)ns2)C1
InChIInChI=1S/C21H28N4O3S/c1-4-28-20(27)17-6-5-11-25(13-17)19(26)14-24(3)21-22-18(23-29-21)12-16-9-7-15(2)8-10-16/h7-10,17H,4-6,11-14H2,1-3H3
InChIKeyWBXVFZWBCIGQOM-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.68
Rot. Bonds7

About ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate (PubChem CID 4305918) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate
PubChem CID4305918
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Nameethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN(C)c2nc(Cc3ccc(C)cc3)ns2)C1
InChIInChI=1S/C21H28N4O3S/c1-4-28-20(27)17-6-5-11-25(13-17)19(26)14-24(3)21-22-18(23-29-21)12-16-9-7-15(2)8-10-16/h7-10,17H,4-6,11-14H2,1-3H3
InChIKeyWBXVFZWBCIGQOM-UHFFFAOYSA-N
XLogP2.68
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate
CID 3323399
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
CID 2485823
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate
CID 95057059
ethyl (3R)-1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 95378613
ethyl 1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 56809362
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate (CID 4305918) is ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN(C)c2nc(Cc3ccc(C)cc3)ns2)C1.
What is the InChIKey of ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate?
The InChIKey is WBXVFZWBCIGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-4-28-20(27)17-6-5-11-25(13-17)19(26)14-24(3)21-22-18(23-29-21)12-16-9-7-15(2)8-10-16/h7-10,17H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 4305918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).