ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate

C20H29N3O5S — CID 51134382

IUPACethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)C(=O)CC(NC(C)=O)c2cccs2)CC1
InChIInChI=1S/C20H29N3O5S/c1-4-28-20(27)15-7-9-23(10-8-15)19(26)13-22(3)18(25)12-16(21-14(2)24)17-6-5-11-29-17/h5-6,11,15-16H,4,7-10,12-13H2,1-3H3,(H,21,24)
InChIKeyCUPXJKZUNZYZQD-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.58
Rot. Bonds8

About ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 51134382) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID51134382
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nameethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)C(=O)CC(NC(C)=O)c2cccs2)CC1
InChIInChI=1S/C20H29N3O5S/c1-4-28-20(27)15-7-9-23(10-8-15)19(26)13-22(3)18(25)12-16(21-14(2)24)17-6-5-11-29-17/h5-6,11,15-16H,4,7-10,12-13H2,1-3H3,(H,21,24)
InChIKeyCUPXJKZUNZYZQD-UHFFFAOYSA-N
XLogP1.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
CID 43409775
(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 41303482
ethyl 1-[2-(thiophene-2-carbonylamino)acetyl]piperidine-4-carboxylate
CID 27555265
ethyl 1-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]piperidine-4-carboxylate
CID 42884527
N-(3-morpholin-4-yl-3-oxo-1-thiophen-2-ylpropyl)acetamide
CID 47017273
N-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 46575997
(3R)-3-acetamido-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 94017825
4-[[[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]-methylamino]methyl]-N-methylbenzamide
CID 38744358
(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 42011765
methyl 3-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46493250
3-acetamido-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-thiophen-2-ylpropanamide
CID 42931784
ethyl 1-[2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 30267747

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate (CID 51134382) is ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(C)C(=O)CC(NC(C)=O)c2cccs2)CC1.
What is the InChIKey of ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is CUPXJKZUNZYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-4-28-20(27)15-7-9-23(10-8-15)19(26)13-22(3)18(25)12-16(21-14(2)24)17-6-5-11-29-17/h5-6,11,15-16H,4,7-10,12-13H2,1-3H3,(H,21,24).
What are the key properties of ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 51134382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).